| Year |
Citation |
Score |
| 2019 |
Valentim AR, Engels B, Peyerimhoff S, Clade J, Jansen M. Study of the P(4)O(7), P(4)O(6)S, and P(4)O(6)Se Vibrational Spectra. Inorganic Chemistry. 36: 2451-2457. PMID 11669885 DOI: 10.1021/Ic961202S |
0.562 |
|
| 2010 |
Valentim ARS, Engels B, Peyerimhoff SD. ChemInform Abstract: Investigations of the Chemical Bonding in the P4O6Sm (m = 0-4) Series by Combination of Experimental and Theoretical Vibrational Analysis. Cheminform. 30: no-no. DOI: 10.1002/chin.199947002 |
0.486 |
|
| 2010 |
VALENTIM ARS, ENGELS B, PEYERIMHOFF SD, TELLENBACH A, STROJEK S, JANSEN M. ChemInform Abstract: Study of the Geometrical Structure and the Vibrational Spectra of P4O8, P4O6S2, and P4O6Se2. Cheminform. 29: no-no. DOI: 10.1002/chin.199827001 |
0.48 |
|
| 2010 |
VALENTIM ARS, ENGELS B, PEYERIMHOFF S, CLADE J, JANSEN M. ChemInform Abstract: Study of the P4O7, P4O6S, and P4O6Se Vibrational Spectra. Cheminform. 28: no-no. DOI: 10.1002/chin.199731001 |
0.483 |
|
| 2010 |
MUEHLHAEUSER M, ENGELS B, ERNZERHOF M, MARIAN CM, PEYERIMHOFF SD. ChemInform Abstract: Relative Stability of the Planar and Butterfly-Like Structures of Cyclic P2O2. Cheminform. 27: no-no. DOI: 10.1002/chin.199616001 |
0.411 |
|
| 2010 |
Bruna PJ, Peyerimhoff S. Structure and electronic spectra of small free radicals by quantummechanical methods Bulletin Des SociéTéS Chimiques Belges. 92: 525-560. DOI: 10.1002/Bscb.19830920602 |
0.481 |
|
| 2009 |
Franz J, Francisco JS, Peyerimhoff SD. Production of singlet oxygen atoms by photodissociation of oxywater. The Journal of Chemical Physics. 130: 084304. PMID 19256608 DOI: 10.1063/1.3080808 |
0.437 |
|
| 2006 |
Reckien W, Kirchner B, Peyerimhoff SD. Frequency analysis of amide-linked rotaxane mimetics. The Journal of Physical Chemistry. A. 110: 12963-70. PMID 17125313 DOI: 10.1021/Jp065327M |
0.308 |
|
| 2005 |
Schnell M, Francisco JS, Peyerimhoff SD. MRD-CI study of the photodissociative behavior of HOOOCl, a molecule relevant to atmospheric chemistry. Physical Chemistry Chemical Physics : Pccp. 7: 1912-7. PMID 19787892 DOI: 10.1039/B501433F |
0.622 |
|
| 2005 |
Lesar A, Kovacic S, Hodoscek M, Mühlhäuser M, Peyerimhoff SD. Electronic spectrum and photodissociation of ClONO in comparison to BrONO. The Journal of Physical Chemistry. A. 109: 10357-62. PMID 16833331 DOI: 10.1021/Jp053244K |
0.537 |
|
| 2005 |
Franz J, Peyerimhoff SD, Hanrath M, Kwon O, Jang D. Ab Initio Study of the Electronic Spectrum of 7-Hydroxyquinoline Chemistry Letters. 34: 330-331. DOI: 10.1246/Cl.2005.330 |
0.516 |
|
| 2005 |
Nestmann BM, Kumar SVK, Peyerimhoff SD. Contribution of Feshbach resonance to the1.3−eVdissociative-electron-attachment cross section of ozone Physical Review A. 71. DOI: 10.1103/Physreva.71.012705 |
0.351 |
|
| 2005 |
Lesar * A, Kovačič S, Hodošček M, Stadler MG, MÜhlhÄuser M, Peyerimhoff SD. Low-lying excited states and photodissociation studies ofcis-BrONO Molecular Physics. 103: 2375-2380. DOI: 10.1080/00268970500105078 |
0.53 |
|
| 2004 |
Schalley CA, Reckien W, Peyerimhoff S, Baytekin B, Vögtle F. Theory and experiment in concert: templated synthesis of amide rotaxanes, catenanes, and knots. Chemistry (Weinheim An Der Bergstrasse, Germany). 10: 4777-89. PMID 15372695 DOI: 10.1002/Chem.200400365 |
0.395 |
|
| 2004 |
Lesar A, Kovacic S, Hodoscek M, Muehlhaeuser M, Peyerimhoff SD. Ab initio MRD-CI Study of the Electronic Spectrum of BrNO2 and Photofragmentation. Cheminform. 35. DOI: 10.1021/Jp046599X |
0.528 |
|
| 2004 |
Schnell M, Mühlhäuser M, Peyerimhoff SD. Can the methoxyradical CH3O act as sink for Cl and ClO in the atmospheric? Journal of Physical Chemistry A. 108: 1298-1304. DOI: 10.1021/Jp030988U |
0.571 |
|
| 2004 |
Drougas E, Kosmas AM, Peyerimhoff SD. Quantum mechanical studies of CH3OF decomposition pathways Journal of Molecular Structure: Theochem. 679: 229-233. DOI: 10.1016/J.Theochem.2004.04.022 |
0.317 |
|
| 2004 |
Haubrich J, Mühlhäuser M, Peyerimhoff SD. A comparative MRD-CI study of the electronic spectrum of linear and cyclic C8+ clusters Journal of Molecular Spectroscopy. 228: 31-37. DOI: 10.1016/J.Jms.2004.05.018 |
0.437 |
|
| 2004 |
Lesar A, Hodošček M, Mühlhäuser M, Peyerimhoff SD. Ab initio MRD-CI study on the low-lying excited states of ClNO2 Chemical Physics Letters. 383: 84-88. DOI: 10.1016/J.Cplett.2003.11.011 |
0.502 |
|
| 2003 |
Mühlhäuser M, Schnell M, Peyerimhoff SD. The importance of photodissociative trichloromethanol for atmospheric chemistry Collection of Czechoslovak Chemical Communications. 68: 2297-2308. DOI: 10.1135/Cccc20032297 |
0.615 |
|
| 2003 |
Schnell M, Mühlhäuser M, Lesar A, Peyerimhoff SD. The electronic spectra of CH2XOH (X = F, Cl, Br): A comparative study Journal of Physical Chemistry A. 107: 6489-6494. DOI: 10.1021/Jp030466E |
0.648 |
|
| 2003 |
Haubrich J, Mühlhäuser M, Peyerimhoff SD. Ab initio MRD-CI study of the electronic spectrum of linear C5H+ Journal of Molecular Structure-Theochem. 623: 335-340. DOI: 10.1016/S0166-1280(02)00757-1 |
0.497 |
|
| 2002 |
Mühlhäuser M, Schnell M, Peyerimhoff SD. Photofragmentation of dichloromethanol Cl2CHOH along C-O and C-Cl cleavages: a theoretical study. Photochemistry and Photobiology. 76: 176-80. PMID 12194214 DOI: 10.1562/0031-8655(2002)076<0176:Podcca>2.0.Co;2 |
0.605 |
|
| 2002 |
Mühlhäuser M, Schnell M, Peyerimhoff SD. Ab initio MRD-CI investigation of the electronic spectrum of 1-chloromethyl hypochlorite ClCH2OCl in comparison with isomeric dichloromethanol Cl2CHOH Molecular Physics. 100: 2719-2725. DOI: 10.1080/00268970210139967 |
0.627 |
|
| 2002 |
Drougas E, Kosmas AM, Schnell M, Mühlhäuser M, Peyerimhoff SD. Ab initio and RRKM studies of decomposition and interconversion pathways of ClCH2OH and CH3OCl isomeric species Molecular Physics. 100: 2653-2658. DOI: 10.1080/00268970210137293 |
0.481 |
|
| 2002 |
Mühlhäuser M, Schnell M, Peyerimhoff SD. The electronic spectrum of chloromethanol ClCH2OH in comparison with isomeric methylhypochlorite CH3OCl Molecular Physics. 100: 509-515. DOI: 10.1080/00268970110090539 |
0.625 |
|
| 2002 |
Haubrich J, Mühlhäuser M, Peyerimhoff SD. The electronic spectrum of linear and cyclic C6+. A theoretical study Physical Chemistry Chemical Physics. 4: 2891-2896. DOI: 10.1039/B200805J |
0.415 |
|
| 2002 |
Mavrandonakis A, Mühlhäuser M, Froudakis GE, Peyerimhoff SD. The electronic spectrum of linear pentadiynylidene in comparison with isomeric ethynylcyclopropenylidene Physical Chemistry Chemical Physics. 4: 3318-3321. DOI: 10.1039/B200608C |
0.458 |
|
| 2002 |
Haubrich J, Mühlhäuser M, Peyerimhoff SD. A Comparative ab Initio Multireference Single and Double Excitation Configuration Interaction Study of the Electronic Spectra of Low-Lying Linear and Cyclic C5H Isomers The Journal of Physical Chemistry A. 106: 8201-8206. DOI: 10.1021/Jp021374C |
0.434 |
|
| 2002 |
Lesar A, Schnell M, Mühlhäuser M, Peyerimhoff SD. Ab initio investigation of the photofragmentation of bromomethanol Chemical Physics Letters. 366: 350-356. DOI: 10.1016/S0009-2614(02)01461-6 |
0.644 |
|
| 2002 |
Schnell M, Mühlhäuser M, Peyerimhoff SD. The electronic spectrum of trichloromethanol Cl3COH: An ab initio study Chemical Physics Letters. 361: 1-7. DOI: 10.1016/S0009-2614(02)00730-3 |
0.619 |
|
| 2002 |
Mpourmpakis G, Mühlhäuser M, Froudakis GE, Peyerimhoff SD. Importance of multi-reference configuration interaction for 3Σu−←X3Σg− transitions of linear HC7H Chemical Physics Letters. 356: 398-402. DOI: 10.1016/S0009-2614(02)00390-1 |
0.445 |
|
| 2002 |
Cao Z, Mühlhäuser M, Hanrath M, Peyerimhoff SD. Study of possible photodissociation channels in linear carbon clusters Cn(n=4–6) Chemical Physics Letters. 351: 327-334. DOI: 10.1016/S0009-2614(01)01373-2 |
0.376 |
|
| 2002 |
Schnell M, Mühlhäuser M, Peyerimhoff SD. Ab initio MRD-CI investigation of the electronic spectrum of dichloromethanol Cl2CHOH Journal of Molecular Spectroscopy. 214: 124-128. DOI: 10.1006/Jmsp.2002.8585 |
0.658 |
|
| 2002 |
Perić M, Peyerimhoff SD. Perturbative Handling of the Renner–Teller Effect and Spin–Orbit Coupling in Π Electronic States of Triatomic and Tetra-atomic Molecules Journal of Molecular Spectroscopy. 212: 142-152. DOI: 10.1006/Jmsp.2002.8533 |
0.452 |
|
| 2001 |
Engels B, Soares Valentim AR, Peyerimhoff SD. About the Chemistry of Phosphorus Suboxides. Angewandte Chemie (International Ed. in English). 40: 378-381. PMID 29712398 DOI: 10.1002/1521-3773(20010119)40:2<378::Aid-Anie378>3.0.Co;2-7 |
0.5 |
|
| 2001 |
Cao Z, Zhang Q, Peyerimhoff SD. Theoretical characterization of photoisomerization channels of dimethylpyridines on the singlet and triplet potential energy surfaces. Chemistry (Weinheim An Der Bergstrasse, Germany). 7: 1927-35. PMID 11405471 DOI: 10.1002/1521-3765(20010504)7:9<1927::Aid-Chem1927>3.0.Co;2-P |
0.492 |
|
| 2001 |
Engels B, Soares Valentim AR, Peyerimhoff SD. About the Chemistry of Phosphorus Suboxides The authors thank J. Clade, A. Tellenbach, and M. Jansen (Max-Planck-Institut, Stuttgart) for many fruitful discussions. This work was supported by the Deutsche Forschungsgesellschaft (Sonderforschungsbereich 334) and the Fonds der Chemischen Industrie. Service and computer time from the HRLZ Jülich were essential for the present study. Angewandte Chemie (International Ed. in English). 40: 378-381. PMID 11180330 DOI: 10.1002/1521-3773(20010119)40:2<378::AID-ANIE378>3.0.CO;2-7 |
0.384 |
|
| 2001 |
Beyer T, Nestmann BM, Peyerimhoff SD. Resonant features of inelastic electron scattering off CF3Cl in the low-energy region Journal of Physics B: Atomic, Molecular and Optical Physics. 34: 3703-3716. DOI: 10.1088/0953-4075/34/18/308 |
0.4 |
|
| 2001 |
Cao Z, Peyerimhoff SD, Grein F, Zhang Q. Ab initio multireference configuration interaction study of the electronic spectra of carbon chain anions C2n+1 - (n=2-5) Journal of Chemical Physics. 115: 2062-2068. DOI: 10.1063/1.1385364 |
0.644 |
|
| 2001 |
Perić M, Marian CM, Peyerimhoff SD. Ab initio study of the vibronic spectrum in the X 2Π electronic state of HCCS The Journal of Chemical Physics. 114: 6086-6099. DOI: 10.1063/1.1355017 |
0.489 |
|
| 2001 |
Mühlhäuser M, Froudakis GE, Peyerimhoff SD. The electronic spectrum of C11 in its linear and cyclic conformation Physical Chemistry Chemical Physics. 3: 3913-3916. DOI: 10.1039/B103528M |
0.453 |
|
| 2001 |
Cao Z, Peyerimhoff SD. Electronic spectra of linear isoelectronic species HC6H+, C6H, HC5N+ Physical Chemistry Chemical Physics. 3: 1403-1406. DOI: 10.1039/B009604K |
0.52 |
|
| 2001 |
Grein F, Franz J, Hanrath M, Peyerimhoff SD. Theoretical studies on the electronic spectra of cyclic C6, in D3h and D6h symmetries Chemical Physics. 263: 55-60. DOI: 10.1016/S0301-0104(00)00343-8 |
0.614 |
|
| 2001 |
Schnell M, Mühlhäuser M, Peyerimhoff SD. Ab initio MRD-CI study of excited states of chloromethanol ClCH2OH and photofragmentation along C-O and C-Cl cleavage Chemical Physics Letters. 344: 519-526. DOI: 10.1016/S0009-2614(01)00817-X |
0.65 |
|
| 2001 |
Schnell M, Mühlhäuser M, Froudakis GE, Peyerimhoff SD. Ab initio CCSD(T) and MRD-CI study of excited states and the electronic spectrum of linear C5 + Chemical Physics Letters. 340: 559-564. DOI: 10.1016/S0009-2614(01)00392-X |
0.649 |
|
| 2001 |
Hanrath M, Peyerimhoff SD. The electronic spectrum of C5 Chemical Physics Letters. 337: 368-374. DOI: 10.1016/S0009-2614(01)00130-0 |
0.455 |
|
| 2001 |
Mühlhäuser M, Froudakis GE, Peyerimhoff SD. MRD-CI study of the electronic spectrum of linear C9 Chemical Physics Letters. 336: 171-176. DOI: 10.1016/S0009-2614(01)00098-7 |
0.481 |
|
| 2001 |
Engels B, Soares Valentim AR, Peyerimhoff SD. ChemInform Abstract: The Chemistry of Phosphorus Suboxides. Cheminform. 32: no-no. DOI: 10.1002/chin.200112001 |
0.42 |
|
| 2001 |
Engels B, Soares Valentim AR, Peyerimhoff SD. Über die Chemie der Phosphorsuboxide Angewandte Chemie. 113: 393-396. DOI: 10.1002/1521-3757(20010119)113:2<393::Aid-Ange393>3.0.Co;2-7 |
0.44 |
|
| 2000 |
Beyer T, Nestmann BM, Peyerimhoff SD. Geometry dependence of resonance background separation within theR-matrix approach in the e-+ CF3Cl system Journal of Physics B: Atomic, Molecular and Optical Physics. 33: 4657-4672. DOI: 10.1088/0953-4075/33/21/311 |
0.309 |
|
| 2000 |
Mo Y, Gao J, Peyerimhoff SD. Energy decomposition analysis of intermolecular interactions using a block-localized wave function approach The Journal of Chemical Physics. 112: 5530-5538. DOI: 10.1063/1.481185 |
0.329 |
|
| 2000 |
Woeller M, Grimme S, Peyerimhoff SD, Danovich D, Filatov M, Shaik S. A Theoretical Study of the Radiationless Decay Mechanism of Cyclic Alkenes in the Lowest Triplet State The Journal of Physical Chemistry A. 104: 5366-5373. DOI: 10.1021/Jp0003398 |
0.475 |
|
| 2000 |
Korolkov MV, Weitzel K, Peyerimhoff SD. Spin–orbit induced predissociation dynamics of HCl+ and HBr+ ions: temporal and spectral representations International Journal of Mass Spectrometry. 201: 109-120. DOI: 10.1016/S1387-3806(00)00222-0 |
0.361 |
|
| 2000 |
Beyer T, Nestmann BM, Peyerimhoff SD. Study of electron polarization and correlation effects in resonant and background electron scattering off CF3Cl Chemical Physics. 255: 1-14. DOI: 10.1016/S0301-0104(00)00062-8 |
0.317 |
|
| 2000 |
Dimitrova Y, Peyerimhoff S. Ab initio study of structures of hydrogen-bonded nitric acid complexes Chemical Physics. 254: 125-134. DOI: 10.1016/S0301-0104(00)00024-0 |
0.33 |
|
| 2000 |
Filatov M, Shaik S, Woeller M, Grimme S, Peyerimhoff S. Locked alkenes with a short triplet state lifetime Chemical Physics Letters. 316: 135-140. DOI: 10.1016/S0009-2614(99)00965-3 |
0.412 |
|
| 2000 |
Mühlhäuser M, Froudakis GE, Hanrath M, Peyerimhoff SD. The electronic spectrum of linear and rhombic C4 Chemical Physics Letters. 324: 195-200. DOI: 10.1016/S0009-2614(00)00576-5 |
0.41 |
|
| 2000 |
Harvey JN, Grimme S, Woeller M, Peyerimhoff SD, Danovich D, Shaik S. Computational prediction of the ISC rate for triplet norbornene Chemical Physics Letters. 322: 358-362. DOI: 10.1016/S0009-2614(00)00442-5 |
0.441 |
|
| 1999 |
Grutter M, Wyss M, Riaplov E, Maier JP, Peyerimhoff SD, Hanrath M. Electronic absorption spectra of linear C6, C8 and cyclic C10, C12 in neon matrices Journal of Chemical Physics. 111: 7397-7401. DOI: 10.1063/1.480062 |
0.315 |
|
| 1999 |
Sumathi R, Peyerimhoff SD. Pathways for HCl formation in HO+ClO reaction Physical Chemistry Chemical Physics. 1: 5429-5432. DOI: 10.1039/A906613F |
0.31 |
|
| 1999 |
Grimme S, Peyerimhoff SD, Bouas-Laurent H, Desvergne J, Becker H, Sarge SM, Dreeskamp H. Calorimetric and quantum chemical studies of some photodimers of anthracenes Physical Chemistry Chemical Physics. 1: 2457-2462. DOI: 10.1039/A900965E |
0.319 |
|
| 1999 |
Sumathi R, Peyerimhoff SD. Density Functional Characterization of [HClO2] Potential Energy Surface The Journal of Physical Chemistry A. 103: 7515-7521. DOI: 10.1021/Jp991390I |
0.36 |
|
| 1999 |
Valentim ARS, Engels B, Peyerimhoff SD. Investigations of the Chemical Bonding in the P4O6Sm(m= 0−4) Series by Combination of Experimental and Theoretical Vibrational Analysis The Journal of Physical Chemistry A. 103: 6214-6219. DOI: 10.1021/Jp984338F |
0.546 |
|
| 1999 |
Sumathi R, Peyerimhoff SD, Sengupta D. Rearrangement and Fragmentation Processes on the Potential Energy Surfaces of the (CHnS)+(n= 1−4) Systems The Journal of Physical Chemistry A. 103: 772-778. DOI: 10.1021/Jp983656B |
0.36 |
|
| 1999 |
Niederalt C, Grimme S, Peyerimhoff SD, Sobanski A, Vögtle F, Lutz M, Spek AL, Van Eis MJ, De Wolf WH, Bickelhaupt F. Chiroptical properties of 12,15-dichloro[3.0]orthometacyclophane-correlations between molecular structure and circular dichroism spectra of a biphenylophane Tetrahedron Asymmetry. 10: 2153-2164. DOI: 10.1016/S0957-4166(99)00220-7 |
0.393 |
|
| 1999 |
Hanrath M, Peyerimhoff SD, Grein F. Theoretical studies on the electronic spectrum of linear C6 Chemical Physics. 249: 121-128. DOI: 10.1016/S0301-0104(99)00273-6 |
0.444 |
|
| 1999 |
Sengupta D, Sumathi R, Peyerimhoff S. Unimolecular decomposition of the isomers of [HNO2]+ and [HNO2]− systems: a DFT study Chemical Physics. 248: 147-159. DOI: 10.1016/S0301-0104(99)00227-X |
0.466 |
|
| 1999 |
Zdetsis A, Engels B, Hanrath M, Peyerimhoff SD. The structure of C6Si Chemical Physics Letters. 302: 288-294. DOI: 10.1016/S0009-2614(99)00070-6 |
0.616 |
|
| 1999 |
Mo Y, Peyerimhoff SD. Theoretical analysis of the internal rotation in aminoborane and borylphosphine Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta). 101: 311-318. DOI: 10.1007/S002140050446 |
0.388 |
|
| 1998 |
Sarpal BK, Nestmann BM, Peyerimhoff SD. Calculated integral and differential cross sections for electron scattering by ozone Journal of Physics B: Atomic, Molecular and Optical Physics. 31: 1333-1347. DOI: 10.1088/0953-4075/31/6/018 |
0.331 |
|
| 1998 |
Sukumar N, Peyerimhoff SD. Non-adiabatic coupling of the 11A' and 21A' states of ozone in the vicinity of their conical intersection and construction of diabatic states Molecular Physics. 95: 61-70. DOI: 10.1080/00268979809483133 |
0.399 |
|
| 1998 |
Fang W, Peyerimhoff S, Beck C, Flöthmann H, Schinke R, Suter HU, Huber JR. Photodissociation dynamics of HNF. I. Ab initio calculation of global potential energy surfaces, vibrational energies, and wave functions The Journal of Chemical Physics. 109: 7137-7146. DOI: 10.1063/1.477406 |
0.47 |
|
| 1998 |
Mo Y, Peyerimhoff SD. Theoretical analysis of electronic delocalization Journal of Chemical Physics. 109: 1687-1697. DOI: 10.1063/1.476742 |
0.367 |
|
| 1998 |
Valentim ARS, Engels B, Peyerimhoff SD, Clade J, Jansen M. A Comparative Study of the Bonding Character in the P4On(n= 6−10) Series by Means of a Vibrational Analysis The Journal of Physical Chemistry A. 102: 3690-3696. DOI: 10.1021/Jp9805611 |
0.551 |
|
| 1998 |
Danovich D, Marian CM, Neuheuser T, Peyerimhoff SD, Shaik S. Spin−Orbit Coupling Patterns Induced by Twist and Pyramidalization Modes in C2H4: A Quantitative Study and a Qualitative Analysis The Journal of Physical Chemistry A. 102: 5923-5936. DOI: 10.1021/Jp980391S |
0.405 |
|
| 1998 |
Woeller M, Mühlhäuser M, Peyerimhoff SD, Grein F. Chemisorption of ethylene on Si5+ cluster ions. A theoretical study Chemical Physics Letters. 288: 603-608. DOI: 10.1016/S0009-2614(98)00359-5 |
0.54 |
|
| 1998 |
Brems V, Nestmann BM, Peyerimhoff SD. Ab initio study of the core-excited OCS molecule: assignment of the L-shell excitation spectrum Chemical Physics Letters. 287: 255-262. DOI: 10.1016/S0009-2614(98)00180-8 |
0.45 |
|
| 1998 |
Grimme S, Woeller M, Peyerimhoff SD, Danovich D, Shaik S. Theoretical study of the radiationless decay channels of triplet state norbornene Chemical Physics Letters. 287: 601-607. DOI: 10.1016/S0009-2614(98)00179-1 |
0.444 |
|
| 1998 |
Valentim ARS, Engels B, Peyerimhoff SD, Tellenbach A, Strojek S, Jansen M. Study of the Geometrical Structure and the Vibrational Spectra of P4O8, P4O6S2, and P4O6Se2 Zeitschrift FüR Anorganische Und Allgemeine Chemie. 624: 642-649. DOI: 10.1002/(Sici)1521-3749(199804)624:4<642::Aid-Zaac642>3.0.Co;2-4 |
0.531 |
|
| 1997 |
Beyer T, Nestmann BM, Sarpal BK, Peyerimhoff SD. Anab initiostudy of low-energy electron scattering off cyclopropane Journal of Physics B: Atomic, Molecular and Optical Physics. 30: 3431-3444. DOI: 10.1088/0953-4075/30/15/016 |
0.397 |
|
| 1997 |
Pulm F, Schramm J, Hormes J, Grimme S, Peyerimhoff SD. Theoretical and experimental investigations of the electronic circular dichroism and absorption spectra of bicyclic ketones Chemical Physics. 224: 143-155. DOI: 10.1016/S0301-0104(97)00258-9 |
0.462 |
|
| 1997 |
Fang W, Peric M, Peyerimhoff S. Ab initio study of the potential energy surfaces for the valence and Rydberg doublet electronic states of HNF Chemical Physics. 223: 119-129. DOI: 10.1016/S0301-0104(97)00221-8 |
0.467 |
|
| 1996 |
Sarpal BK, Pfingst K, Nestmann BM, Peyerimhoff SD. Study of electron scattering by using the polyatomicR-matrix method Journal of Physics B: Atomic, Molecular and Optical Physics. 29: 857-873. DOI: 10.1088/0953-4075/29/4/023 |
0.405 |
|
| 1996 |
Grimm-Bosbach T, Thümmel HT, Nesbet RK, Peyerimhoff SD. Calculation of cross sections for rovibrational excitation of by electron impact Journal of Physics B: Atomic, Molecular and Optical Physics. 29: L105-L112. DOI: 10.1088/0953-4075/29/3/004 |
0.421 |
|
| 1996 |
Sumathi R, Engels B, Peyerimhoff SD. A quantum chemical investigation of possible intermediates in the reaction of the amidogen and hydroperoxyl radicals The Journal of Chemical Physics. 105: 8117-8125. DOI: 10.1063/1.472666 |
0.611 |
|
| 1996 |
Vetter R, Zülicke L, Koch A, van Dishoeck EF, Peyerimhoff SD. Photodissociation of NH2: Two‐dimensional potential energy surfaces for the dissociation into NH and H The Journal of Chemical Physics. 104: 5558-5571. DOI: 10.1063/1.471796 |
0.48 |
|
| 1996 |
Frank I, Grimme S, Peyerimhoff SD. Quantum Chemical Investigations of the Thermal and Photoinduced Proton-Transfer Reactions of 2-(2‘,4‘-Dinitrobenzyl)pyridine The Journal of Physical Chemistry. 100: 16187-16194. DOI: 10.1021/Jp960923+ |
0.688 |
|
| 1996 |
Gemein B, Peyerimhoff SD. Radiationless Transitions between the First Excited Triplet State and the Singlet Ground State in Ethylene: A Theoretical Study The Journal of Physical Chemistry. 100: 19257-19267. DOI: 10.1021/Jp9532632 |
0.502 |
|
| 1996 |
Mühlhäuser M, Engels B, Ernzerhof M, Marian CM, Peyerimhoff SD. Relative Stability of the Planar and Butterfly-like Structures of Cyclic P2O2 The Journal of Physical Chemistry. 100: 120-122. DOI: 10.1021/Jp952335M |
0.565 |
|
| 1996 |
Schimmelpfennig B, Peyerimhoff S. Ab initio calculation of Auger spectra for carbon monoxide Chemical Physics Letters. 253: 377-382. DOI: 10.1016/0009-2614(96)00306-5 |
0.485 |
|
| 1995 |
Frank I, Grimme S, Peyerimhoff SD, Sauter B, Bräuchle C. Theoretical investigation of the relation of hole‐burning properties and the electronic structure of chemisorbed dyes The Journal of Chemical Physics. 103: 219-226. DOI: 10.1063/1.469635 |
0.705 |
|
| 1995 |
Perić M, Peyerimhoff SD. Ab initio investigation of the Renner–Teller effect in the X 2Πu electronic state of C2H+2 The Journal of Chemical Physics. 102: 3685-3694. DOI: 10.1063/1.468599 |
0.446 |
|
| 1995 |
Huang MB, Suter HU, Engels B, Peyerimhoff SD, Lunell S. Multireference Configuration Interaction and Density Functional Study of the Azetidine Radical Cation and the Neutral Azetidin-1-yl Radical The Journal of Physical Chemistry. 99: 9724-9729. DOI: 10.1021/J100024A013 |
0.536 |
|
| 1995 |
Schimmelpfennig B, Nestmann B, Peyerimhoff S. Ab initio calculation of transition rates for autoionization: the Auger spectra of HF and F− Journal of Electron Spectroscopy and Related Phenomena. 74: 173-186. DOI: 10.1016/0368-2048(95)02373-9 |
0.421 |
|
| 1995 |
Frank I, Grimme S, von Arnin M, Peyerimhoff SD. The solvent shift in the excitation of CH2O · nH2O: An MRD-CI investigation using effective potentials for the representation of the water molecules Chemical Physics. 199: 145-153. DOI: 10.1016/0301-0104(95)00223-B |
0.705 |
|
| 1995 |
Neuheuser T, Sukumar N, Peyerimhoff SD. Nonadiabatic coupling of the 1 1A″ and 2 1A″ states of ozone Chemical Physics. 194: 45-64. DOI: 10.1016/0301-0104(95)00042-M |
0.413 |
|
| 1995 |
Niederalt C, Grimme S, Peyerimhoff S. Ab initio theoretical study of the electronic absorption spectra of polycyclic aromatic hydrocarbon radical cations of naphthalene, anthracene and phenanthrene Chemical Physics Letters. 245: 455-462. DOI: 10.1016/0009-2614(95)01012-X |
0.509 |
|
| 1995 |
Krossner T, Zülicke L, Staikova M, Peyerimhoff S. Ab initio investigation of the electronic spectrum of the chloroformyl radical ClCO Chemical Physics Letters. 241: 511-515. DOI: 10.1016/0009-2614(95)00668-T |
0.515 |
|
| 1995 |
Perić M, Ostojić B, Peyerimhoff SD. Ab initio calculation of the potential surfaces and the electronic transition moments for the valence and Rydberg doublet electronic states of BH2 Zeitschrift FüR Physik D Atoms, Molecules and Clusters. 34: 241-249. DOI: 10.1007/Bf01437569 |
0.52 |
|
| 1995 |
Peric M, Engels B, Peyerimhoff S. Ab Initio Study of the Renner-Teller Effect in the X2Πu Electronic State of B2H+2 Journal of Molecular Spectroscopy. 171: 494-503. DOI: 10.1006/Jmsp.1995.1135 |
0.635 |
|
| 1995 |
Staikova M, Peyerimhoff S, Zulicke L. Ab Initio Investigation of the Hyperfine Structure in the 12Σ+ (12A′) and 12Π (12A″, 22A′) Systems of the FCO Radical Journal of Molecular Spectroscopy. 170: 356-371. DOI: 10.1006/Jmsp.1995.1077 |
0.507 |
|
| 1994 |
Nestmann BM, Pfingst K, Peyerimhoff SD. R-matrix calculation for electron-methane scattering cross sections Journal of Physics B: Atomic, Molecular and Optical Physics. 27: 2297-2308. DOI: 10.1088/0953-4075/27/11/023 |
0.359 |
|
| 1994 |
Pfingst K, Nestmann BM, Peyerimhoff SD. An R-matrix approach for electron scattering off polyatomic molecules Journal of Physics B: Atomic, Molecular and Optical Physics. 27: 2283-2296. DOI: 10.1088/0953-4075/27/11/022 |
0.368 |
|
| 1994 |
Froudakis G, Zdetsis A, Mühlhäuser M, Engels B, Peyerimhoff SD. A comparative ab initio study of the Si2C4, Si3C3, and Si4C2 clusters The Journal of Chemical Physics. 101: 6790-6799. DOI: 10.1063/1.468334 |
0.488 |
|
| 1994 |
Krossner T, Zülicke L, Vetter R, Perić M, Peyerimhoff SD. Ab initio study of the potential energy surfaces of doublet valence and Rydberg states of FCO The Journal of Chemical Physics. 101: 3973-3980. DOI: 10.1063/1.467515 |
0.503 |
|
| 1994 |
Frank I, Grimme S, Peyerimhoff SD. Ab Initio Study of the Isomerization of Substituted Benzenes and [6]Paracyclophanes to the Dewar Benzene Isomers Journal of the American Chemical Society. 116: 5949-5953. DOI: 10.1021/Ja00092A051 |
0.682 |
|
| 1994 |
Grimme S, Peyerimhoff SD. Theoretical Study of the Valence Isomerization of Anthracene and 9-tert-Butylanthracene to Their Dewar Forms in the Ground and Excited States The Journal of Physical Chemistry. 98: 12927-12932. DOI: 10.1021/j100100a019 |
0.326 |
|
| 1994 |
Wortmann-Saleh D, Engels B, Peyerimhoff SD. Theoretical Study of the Reaction O(3P) + C2H4 and Comparison with the 3CH2 + C2H4 Reaction The Journal of Physical Chemistry. 98: 9541-9545. DOI: 10.1021/J100089A029 |
0.43 |
|
| 1994 |
Koch A, Peyerimhoff S. Vibrational analysis of low-lying K-shell excited states in H2O and D20 calculated by an ab initio multireference CI method Chemical Physics. 189: 67-81. DOI: 10.1016/0301-0104(94)80008-1 |
0.476 |
|
| 1994 |
Carnell M, Peyerimhoff S. Ab initio investigation of the circular dichroism spectra of methylthiirane and trans-2,3-dimethylthiirane Chemical Physics. 183: 37-44. DOI: 10.1016/0301-0104(94)00055-7 |
0.417 |
|
| 1994 |
Sarpal BK, Pfingst K, Nestmann BM, Peyerimhoff SD. Resonances in the integral elastic scattering cross section of ozone below 20 eV Chemical Physics Letters. 230: 231-236. DOI: 10.1016/0009-2614(94)01162-1 |
0.31 |
|
| 1994 |
Dimitrova Y, Peyerimhoff SD. Theoretical study of the n→π* transitions in hydrogen-bonded formaldehyde complexes Chemical Physics Letters. 227: 384-389. DOI: 10.1016/0009-2614(94)00855-8 |
0.404 |
|
| 1994 |
Dimitrova Y, Peyerimhoff SD. Theoretical study of hydrogen-bonded formaldehyde complexes Zeitschrift F�R Physik D Atoms, Molecules and Clusters. 32: 241-247. DOI: 10.1007/Bf01437154 |
0.356 |
|
| 1994 |
M�hlh�user M, Froudakis G, Zdetsis A, Engels B, Flytzanis N, Peyerimhoff SD. Ab initio investigation of the stability of Si3C3 clusters and their structural and bonding features Zeitschrift F�R Physik D Atoms, Molecules and Clusters. 32: 113-123. DOI: 10.1007/Bf01425931 |
0.589 |
|
| 1994 |
Ischtwan J, Schwerdtfeger P, Peyerimhoff SD, Collins MA, Helgaker T, J�rgensen P, Jensen HJA. MCSCF reaction-path energetics and thermal rate-constants for the reaction of3NH with H2 Theoretica Chimica Acta. 89: 157-168. DOI: 10.1007/Bf01132799 |
0.38 |
|
| 1994 |
Staikova M, Peric M, Engels B, Peyerimhoff S. Ab Initio Investigation of the Structure of the X2A′, A2A″ (12Π) Spectral System of HCO: Investigation of the Magnetic Hyperfine Effects Journal of Molecular Spectroscopy. 166: 423-440. DOI: 10.1006/Jmsp.1994.1206 |
0.582 |
|
| 1994 |
Peric M, Marian C, Peyerimhoff S. Ab Initio Investigation of the Structure of the X2A′, A2A″(12Π) Spectral System of HCO: Theoretical Treatment of the Vibronic and Spin-Orbit-Coupling Journal of Molecular Spectroscopy. 166: 406-422. DOI: 10.1006/Jmsp.1994.1205 |
0.375 |
|
| 1994 |
Mühlhäuser M, Engels B, Marian CM, Peyerimhoff SD, Bruna PJ, Jansen M. The Influence of Charge Distribution on Bond Lengths in the P4O6 Framework in Compounds of the Type P4O6X Angewandte Chemie International Edition in English. 33: 563-565. DOI: 10.1002/Anie.199405631 |
0.471 |
|
| 1994 |
Mühlhäuser M, Engels B, Marian CM, Peyerimhoff SD, Bruna PJ, Jansen M. Einfluß der Ladungsverteilung auf die Bindungslängen im P4O6-Gerüst von Verbindungen des Typs P4O6X Angewandte Chemie. 106: 578-581. DOI: 10.1002/Ange.19941060509 |
0.442 |
|
| 1993 |
Thummel HT, Nesbet RK, Peyerimhoff SD. Near-threshold rovibrational excitation of HF by electron impact Journal of Physics B: Atomic, Molecular and Optical Physics. 26: 1233-1251. DOI: 10.1088/0953-4075/26/6/021 |
0.399 |
|
| 1993 |
Staikova M, Engels B, Perić M, Peyerimhoff S. Ab initiocalculations of the vibronically averaged hyperfine coupling constants in the 12Πu(X2B1, A2A1) state of the water cation Molecular Physics. 80: 1485-1497. DOI: 10.1080/00268979300103161 |
0.642 |
|
| 1993 |
Daskalopoulou M, Peyerimhoff SD. Theoretical study of the triplet states in Ar2+2 Molecular Physics. 79: 985-994. DOI: 10.1080/00268979300101771 |
0.484 |
|
| 1993 |
Perić M, Peyerimhoff S. Ab initio CI investigation of the electronic spectrum of BF2 Molecular Physics. 78: 877-892. DOI: 10.1080/00268979300100591 |
0.484 |
|
| 1993 |
Perić M, Peyerimhoff S. Ab initio CI investigation of the electronic spectrum of BF2 Molecular Physics. 78: 855-875. DOI: 10.1080/00268979300100581 |
0.492 |
|
| 1993 |
Lorenzen‐Schmidt H, Perić M, Peyerimhoff SD. Ab initio calculation of the potential surfaces and the electronic transition moments for the valence and Rydberg doublet electronic states of HCO The Journal of Chemical Physics. 98: 525-533. DOI: 10.1063/1.464647 |
0.352 |
|
| 1993 |
Perić M, Peyerimhoff SD. Ab initio investigation of the vibronic structure of the 3p 2Π (Rydberg) state of HCO and DCO The Journal of Chemical Physics. 98: 3587-3591. DOI: 10.1063/1.464035 |
0.495 |
|
| 1993 |
Dimitrova Y, Peyerimhoff SD. Theoretical study of hydrogen-bonded formaldehyde-water complexes The Journal of Physical Chemistry. 97: 12731-12736. DOI: 10.1021/J100151A017 |
0.355 |
|
| 1993 |
Banichevich A, Peyerimhoff SD, Grein F. Potential energy surfaces of ozone in its ground state and in the lowest-lying eight excited states Chemical Physics. 178: 155-188. DOI: 10.1016/0301-0104(93)85059-H |
0.649 |
|
| 1993 |
Koch A, Peyerimhoff S. Multireference configuration interaction calculations of the vertical K-shell excitation spectrum of di-fluoro-silane Chemical Physics. 172: 21-32. DOI: 10.1016/0301-0104(93)80103-G |
0.473 |
|
| 1993 |
Banichevich A, Peyerimhoff SD. Theoretical study of the ground and excited states of ozone in its symmetric nuclear arrangement Chemical Physics. 174: 93-109. DOI: 10.1016/0301-0104(93)80054-D |
0.301 |
|
| 1993 |
Perić M, Peyerimhoff SD. Valence—Rydberg mixing in the excited doublet states of HCO: potential surfaces for HCO separation Journal of Molecular Structure. 297: 347-359. DOI: 10.1016/0022-2860(93)80189-3 |
0.487 |
|
| 1993 |
Metropoulos A, Engels B, Peyerimhoff SD. The chemi-ionization reaction O+CH→HCO++e−. Collinear OCH approach Chemical Physics Letters. 204: 333-338. DOI: 10.1016/0009-2614(93)90018-V |
0.514 |
|
| 1993 |
Mühlhäuser M, Froudakis G, Zdetsis A, Peyerimhoff SD. Importance of multicenter bonding in the structure of Si3C3 Chemical Physics Letters. 204: 617-623. DOI: 10.1016/0009-2614(93)89214-3 |
0.418 |
|
| 1993 |
von Arnim M, Peyerimhoff SD. Effective potentials for spectator groups in molecular systems. Transition energies and transition moments Chemical Physics Letters. 210: 488-494. DOI: 10.1016/0009-2614(93)87058-B |
0.394 |
|
| 1993 |
Ernzerhof M, Marian C, Peyerimhoff S. Energy derivative versus expectation value approach: the dipole moment of CO Chemical Physics Letters. 204: 59-64. DOI: 10.1016/0009-2614(93)85605-N |
0.424 |
|
| 1993 |
Carnell M, Peyerimhoff S. Assignment of the vacuum-ultraviolet spectrum of ethylene sulphide Chemical Physics Letters. 212: 654-658. DOI: 10.1016/0009-2614(93)85500-N |
0.394 |
|
| 1993 |
Grimme S, Peyerimhoff S, Bartram S, Vögtle F, Breest A, Hormes J. Experimental and theoretical study of the circular dichroism spectra of oxa- and thia- [2.2] metacyclophane Chemical Physics Letters. 213: 32-40. DOI: 10.1016/0009-2614(93)85414-J |
0.451 |
|
| 1993 |
Arnim M, Peyerimhoff SD. Ab initio study of the stability of [n]paracyclophanes and their Dewar benzene-type isomers Theoretica Chimica Acta. 85: 43-59. DOI: 10.1007/Bf01374576 |
0.483 |
|
| 1993 |
Arnim M, Peyerimhoff SD. Effective potentials for spectator groups in molecular systems I. Potential curves and binding energies Theoretica Chimica Acta. 87: 41-57. DOI: 10.1007/Bf01113528 |
0.387 |
|
| 1993 |
Ischtwan J, Peyerimhoff SD. General algebraic expressions of totally symmetric potential functions for AXn (n = 3,4) molecules International Journal of Quantum Chemistry. 45: 471-484. DOI: 10.1002/Qua.560450505 |
0.302 |
|
| 1992 |
Pfingst K, Thummel HT, Peyerimhoff SD. Near-threshold rotational excitation in electron scattering by the HCl molecule Journal of Physics B: Atomic, Molecular and Optical Physics. 25: 2107-2119. DOI: 10.1088/0953-4075/25/9/016 |
0.349 |
|
| 1992 |
Pless V, Nestmann BM, Krumbach V, Peyerimhoff SD. An ab initio study of resonant low-energy electron scattering by HCl Journal of Physics B: Atomic, Molecular and Optical Physics. 25: 2089-2105. DOI: 10.1088/0953-4075/25/9/015 |
0.466 |
|
| 1992 |
Schimmelpfennig B, Nestmann B, Peyerimhoff SD. Ab initio calculation of partial linewidths in the Auger decay of K-shell excited HCl Journal of Physics B: Atomic, Molecular and Optical Physics. 25: 1217-1231. DOI: 10.1088/0953-4075/25/6/013 |
0.443 |
|
| 1992 |
Pless V, Nestmann BM, Peyerimhoff SD. Vibrational excitation and dissociative attachment in low-energy scattering from diatomic molecules Journal of Physics B: Atomic, Molecular and Optical Physics. 25: 4649-4659. DOI: 10.1088/0953-4075/25/21/028 |
0.406 |
|
| 1992 |
Thummel HT, Nesbet RK, Peyerimhoff SD. Near-threshold rotational excitation in electron-polar-molecule scattering Journal of Physics B: Atomic, Molecular and Optical Physics. 25: 4553-4579. DOI: 10.1088/0953-4075/25/21/021 |
0.361 |
|
| 1992 |
Banichevich A, Klotz R, Peyerimhoff S. Predissociation of the ions HBr+and DBr+ Molecular Physics. 75: 173-188. DOI: 10.1080/00268979200100131 |
0.442 |
|
| 1992 |
Engels B, Perić M, Reuter W, Peyerimhoff SD, Grein F. Study of the hyperfine coupling constants (14N and 1H) of the NH2 molecules in the X 2B1 ground state and the A 2A1 excited state The Journal of Chemical Physics. 96: 4526-4535. DOI: 10.1063/1.462814 |
0.738 |
|
| 1992 |
Banichevich A, Peyerimhoff SD, Beswick JA, Atabek O. Dynamics of ozone photoabsorption: A theoretical study of the Chappuis band The Journal of Chemical Physics. 96: 6580-6590. DOI: 10.1063/1.462597 |
0.468 |
|
| 1992 |
Reuter W, Engels B, Peyerimhoff SD. Reaction of singlet and triplet methylene with ethene. A multireference configuration interaction study The Journal of Physical Chemistry. 96: 6221-6232. DOI: 10.1021/J100194A026 |
0.622 |
|
| 1992 |
Reuter W, Peyerimhoff SD. Ab initio study of the vibrational structure of the X 2A1 and A 2B1 electronic states of CH+2 Chemical Physics. 160: 11-24. DOI: 10.1016/0301-0104(92)87087-P |
0.454 |
|
| 1992 |
Koch A, Nestmann B, Peyerimhoff S. Application of the (Z + 1)-core analogy model to tetrahedral compounds of first- and second-row elements Chemical Physics. 161: 169-187. DOI: 10.1016/0301-0104(92)80185-X |
0.433 |
|
| 1992 |
Vetter R, Reuter W, Peyerimhoff S. Theoretical spectroscopy of difluoromethylene in the visible and ultraviolet region Chemical Physics. 161: 379-392. DOI: 10.1016/0301-0104(92)80154-N |
0.488 |
|
| 1992 |
Koch A, Peyerimhoff S. Assignment of some prominent features in the experimental K-shell excitation spectrum of methane by means of CI calculations Chemical Physics Letters. 195: 104-108. DOI: 10.1016/0009-2614(92)85917-Y |
0.482 |
|
| 1992 |
Krossner T, Vetter R, Zülicke L, Peyerimhoff S. MRD-CI study of the electronic spectrum of the fluoroformyl radical FCO Chemical Physics Letters. 193: 236-242. DOI: 10.1016/0009-2614(92)85661-S |
0.529 |
|
| 1992 |
Banichevich A, Peyerimhoff SD, Grein F. Quintet electronic states in the spectroscopy of ozone Chemical Physics Letters. 195: 459-468. DOI: 10.1016/0009-2614(92)85545-L |
0.624 |
|
| 1992 |
Koch A, Peyerimhoff SD. Ab-initio-calculations of low-lying verticalK-shell excitations in silane and mono-fluoro-silane Zeitschrift F�R Physik D Atoms, Molecules and Clusters. 23: 239-248. DOI: 10.1007/Bf01437401 |
0.48 |
|
| 1992 |
Perić M, Peyerimhoff SD, Buenker RJ. Analysis and predictions of the vibronic spectrum of the ethynyl radical C2H by ab initio methods Zeitschrift FüR Physik D Atoms, Molecules and Clusters. 24: 177-198. DOI: 10.1007/Bf01426704 |
0.481 |
|
| 1992 |
Marian CM, Hippe D, Hess BA, Peyerimhoff SD. Relativistic treatment of excited electronic states of atomic copper Theoretica Chimica Acta. 81: 375-390. DOI: 10.1007/Bf01134862 |
0.663 |
|
| 1992 |
Neuheuser T, Arnim M, Peyerimhoff SD. Localized molecular orbitals in CI calculations of organic molecules Theoretica Chimica Acta. 83: 123-139. DOI: 10.1007/Bf01113246 |
0.374 |
|
| 1992 |
Ernzerhof M, Marian CM, Peyerimhoff SD. On the calculation of first-order properties: Expectation value versus energy derivative approach International Journal of Quantum Chemistry. 43: 659-668. DOI: 10.1002/Qua.560430505 |
0.364 |
|
| 1992 |
Sannigrahi AB, Peyerimhoff SD. Theoretical prediction of ionization potential, electron affinity, and electronic spectrum of the S2N radical International Journal of Quantum Chemistry. 41: 413-419. DOI: 10.1002/Qua.560410304 |
0.457 |
|
| 1991 |
Nestmann BM, Nesbet RK, Peyerimhoff SD. A concept for improving the efficiency of R-matrix calculations for electron-molecule scattering Journal of Physics B: Atomic, Molecular and Optical Physics. 24: 5133-5149. DOI: 10.1088/0953-4075/24/24/012 |
0.378 |
|
| 1991 |
Svensson A, Hughes EA, Banichevich A, Peyerimhoff SD, Hess BA. Angular distribution of positive photofragments following dissociative double ionization in the hbr molecule Journal of Physics B: Atomic, Molecular and Optical Physics. 24: 2997-3008. DOI: 10.1088/0953-4075/24/13/014 |
0.447 |
|
| 1991 |
Reuter W, Perić M, Peyerimhoff SD. Ab initiostudy of the vibronic structure for the X2B1and A2A1electronic states of H2O+ Molecular Physics. 74: 569-589. DOI: 10.1080/00268979100102431 |
0.435 |
|
| 1991 |
van Hemert MC, Peyerimhoff SD. Resonances and bound rovibrational levels in the interacting X, A, C, and D states of HeH, HeD, 3HeH, and 3HeD The Journal of Chemical Physics. 94: 4369-4383. DOI: 10.1063/1.460624 |
0.47 |
|
| 1991 |
Bruna PJ, Peyerimhoff SD. An initio study of the cyclic, bridge-bonded and terminal-bonded isomers of P4S Chemical Physics. 149: 325-331. DOI: 10.1016/0301-0104(91)90032-O |
0.354 |
|
| 1991 |
Meier U, Peyerimhoff SD, Grein F. Ab initio MRD-CI study of GaAs-, GaAs2(±), Ga2As2(±) and As4 clusters Chemical Physics. 150: 331-351. DOI: 10.1016/0301-0104(91)87107-7 |
0.587 |
|
| 1991 |
Banichevich A, Peyerimhoff SD, Hess BA, van Hemert MC. Potential curves and predissociation rates for the heavy species HBr2+ and DBr2+ Chemical Physics. 154: 199-209. DOI: 10.1016/0301-0104(91)80071-O |
0.678 |
|
| 1991 |
Perić M, Engels B, Peyerimhoff SD. Ab initio investigation of the vibronic structure of the C2H spectrum: Computation of the vibronically averaged values for the hyperfine coupling constants Journal of Molecular Spectroscopy. 150: 70-85. DOI: 10.1016/0022-2852(91)90194-F |
0.61 |
|
| 1991 |
Perić M, Engels B, Peyerimhoff SD. Ab initio investigation of the vibronic structure of the C2H spectrum: Calculation of the hyperfine coupling constants for the three lowest-lying electronic states Journal of Molecular Spectroscopy. 150: 56-69. DOI: 10.1016/0022-2852(91)90193-E |
0.659 |
|
| 1991 |
Perić M, Reuter W, Peyerimhoff SD. Ab initio investigation of the vibronic structure in the C2H spectrum: Spin-orbit splitting of the vibronic levels Journal of Molecular Spectroscopy. 148: 201-212. DOI: 10.1016/0022-2852(91)90047-E |
0.42 |
|
| 1991 |
Perić M, Peyerimhoff SD, Buenker RJ. Ab initio investigation of the vibronic structure in the C2H spectrum: Calculation of vibronic energies and wavefunctions for various isotopomers Journal of Molecular Spectroscopy. 148: 180-200. DOI: 10.1016/0022-2852(91)90046-D |
0.464 |
|
| 1991 |
Bündgen P, Engels B, Peyerimhoff SD. An MRD-CI study of low-lying electronic states in CaF Chemical Physics Letters. 176: 407-412. DOI: 10.1016/0009-2614(91)90228-2 |
0.64 |
|
| 1991 |
Gemein B, Peyerimhoff SD. Theoretical study of the vibronic interactions in the ground and first excited a3Π and a'3Σ+ states of the CO molecule Chemical Physics Letters. 184: 45-52. DOI: 10.1016/0009-2614(91)87162-5 |
0.445 |
|
| 1991 |
Carnell M, Peyerimhoff S, Breest A, Gödderz K, Ochmann P, Hormes J. Experimental and quantum-theoretical investigation of the circular dichroism spectrum of R-methyloxirane Chemical Physics Letters. 180: 477-481. DOI: 10.1016/0009-2614(91)85153-N |
0.352 |
|
| 1991 |
Bruna PJ, Mühlhäuser M, Peyerimhoff SD. Relative stabilities of the asymmetric OPOP, symmetric OPPO and cyclic conformations of P2O2 Chemical Physics Letters. 180: 606-612. DOI: 10.1016/0009-2614(91)85018-R |
0.437 |
|
| 1990 |
Nestmann BM, Krumbach V, Peyerimhoff SD. Numerical approach to energy-dependent complex-potential surfaces of metastable negative molecular ions. Physical Review. A. 42: 5406-5413. PMID 9904675 DOI: 10.1103/Physreva.42.5406 |
0.431 |
|
| 1990 |
Nestmann BM, Peyerimhoff SD. Optimized Gaussian basis sets for representation of continuum wavefunctions Journal of Physics B: Atomic, Molecular and Optical Physics. 23: L773-L777. DOI: 10.1088/0953-4075/23/22/007 |
0.319 |
|
| 1990 |
Perić M, Peyerimhoff SD, Buenker RJ. Ab Initio Investigation Of The Vibronic Structure Of The C2H Spectrum. Iii, Calculation Of Vibronic Energies And Transition Probabilities In The X2Sig Ma +, A2Pi System Molecular Physics. 71: 693-719. DOI: 10.1080/00268979000102071 |
0.395 |
|
| 1990 |
Perić M, Peyerimhoff SD, Buenker RJ. Ab initioinvestigation of the vibronic structure of the C2H spectrum Molecular Physics. 71: 693-719. DOI: 10.1080/00268979000102061 |
0.488 |
|
| 1990 |
Karna SP, Grein F, Engels B, Peyerimhoff SD. Ab initio configuration-interaction studies of the ground state potential energy and hyperfine coupling constants of 35Cl2 - Molecular Physics. 69: 549-557. DOI: 10.1080/00268979000100391 |
0.725 |
|
| 1990 |
Anglada J, Bruna PJ, Peyerimhoff SD. Theoretical investigation of the low-lying electronic states of TiH Molecular Physics. 69: 281-303. DOI: 10.1080/00268979000100191 |
0.486 |
|
| 1990 |
Gemein B, de Vivie R, Peyerimhoff SD. Ab initio study of the three lowest states X 2∑+, 2Π1/2, 2Π3/2, and B 2∑+ of the HeNe+ ion: Potential energy curves, Λ doubling, and predissociation rates of the rotational levels in the 2Π1/2 (v=0) state The Journal of Chemical Physics. 93: 1165-1175. DOI: 10.1063/1.459180 |
0.487 |
|
| 1990 |
de Vivie‐Riedle R, van Hemert MC, Peyerimhoff SD. Theoretical spectroscopy of the NO radical. III. Λ doubling and predissociation in the C 2Π state The Journal of Chemical Physics. 92: 3613-3618. DOI: 10.1063/1.458577 |
0.47 |
|
| 1990 |
Engels B, Peyerimhoff SD, Skell PS. Theoretical study of the potential energy surface governing the stereochemistry in chloroethyl radical reactions The Journal of Physical Chemistry. 94: 1267-1275. DOI: 10.1021/J100367A013 |
0.55 |
|
| 1990 |
Sannigrahi A, Peyerimhoff S. Ab initio MRD-CI calculations of the electronic structure and hydrogen-bond energy of ClHBr− Journal of Molecular Structure: Theochem. 209: 15-22. DOI: 10.1016/0166-1280(90)85041-K |
0.44 |
|
| 1990 |
Funken K, Engels B, Peyerimhoff SD, Grein F. Study of the hyperfine coupling constants of the molecules NH2, NHD and ND2 Chemical Physics Letters. 172: 180-186. DOI: 10.1016/0009-2614(90)87294-2 |
0.699 |
|
| 1990 |
Gemein B, Peyerimhoff SD. Ab initio study of the HeAr+ ion: potential energy curves for the lowest states, spin-orbit coupling and predissociation rates Chemical Physics Letters. 173: 7-14. DOI: 10.1016/0009-2614(90)85294-M |
0.489 |
|
| 1990 |
Banichevich A, Peyerimhoff SD, Grein F. Ab initio potential surfaces for ozone dissociation in its ground and various electronically excited states Chemical Physics Letters. 173: 1-6. DOI: 10.1016/0009-2614(90)85293-L |
0.648 |
|
| 1990 |
Heumann B, Kühl K, Weide K, Düren R, Hess B, Meier U, Peyerimhoff SD, Schinke R. Photodissociation dynamics of water in the second absorption band: vibrational excitation of OH(A2Σ) Chemical Physics Letters. 166: 385-390. DOI: 10.1016/0009-2614(90)85048-H |
0.667 |
|
| 1990 |
Sannigrahi A, Peyerimhoff S. Ab initio study of the electronic structure and spectrum of the S2N− ion Chemical Physics Letters. 175: 279-281. DOI: 10.1016/0009-2614(90)80110-Y |
0.465 |
|
| 1990 |
Meier U, Peyerimhoff SD, Grein F. Ab initio MRD-CI study of neutral and charged Ga2, Ga3 and Ga4 clusters and comparison with corresponding boron and aluminum clusters Zeitschrift FüR Physik D Atoms, Molecules and Clusters. 17: 209-224. DOI: 10.1007/Bf01437901 |
0.55 |
|
| 1990 |
Daskalopoulou M, B�hmer H-, Peyerimhoff SD. Multi-reference configuration interaction calculations on the systems Xe 2 + and Xe 3 + Zeitschrift F�R Physik D Atoms, Molecules and Clusters. 15: 161-169. DOI: 10.1007/Bf01437010 |
0.484 |
|
| 1990 |
ENGELS B, PEYERIMHOFF SD, SKELL PS. ChemInform Abstract: Theoretical Study of the Potential Energy Surface Governing the Stereochemistry in ClC2H4 Reactions. Cheminform. 21. DOI: 10.1002/chin.199023119 |
0.465 |
|
| 1989 |
Krumbach V, Nestmann BM, Peyerimhoff SD. The2Πgshape resonance of the electron-acetylene scattering system: an ab initio treatment Journal of Physics B: Atomic, Molecular and Optical Physics. 22: 4001-4019. DOI: 10.1088/0953-4075/22/24/008 |
0.37 |
|
| 1989 |
Engels B, Peyerimhoff SD. The hyperfine coupling constants of theX3∑-states of NH Molecular Physics. 67: 583-600. DOI: 10.1080/00268978900101301 |
0.605 |
|
| 1989 |
Anglada J, Bruna PJ, Peyerimhoff SD. The electronic spectrum of ScH Molecular Physics. 66: 541-563. DOI: 10.1080/00268978900100321 |
0.503 |
|
| 1989 |
Vazquez GJ, Buenker RJ, Peyerimhoff SD. Multireference singles and doubles configuration interaction study of the photoelectron spectrum of HO−2 The Journal of Chemical Physics. 90: 7229-7238. DOI: 10.1063/1.456252 |
0.512 |
|
| 1989 |
de Vivie R, Peyerimhoff SD. Theoretical spectroscopy of the NO radical. II. Λ doubling in the ground X 2Π state and spin–orbit effects in the excited Π states The Journal of Chemical Physics. 90: 3660-3670. DOI: 10.1063/1.455823 |
0.487 |
|
| 1989 |
Engels B, Peyerimhoff SD. Theoretical study of FC2H4 The Journal of Physical Chemistry. 93: 4462-4470. DOI: 10.1021/J100348A017 |
0.518 |
|
| 1989 |
Meier U, Peyerimhoff SD, Bruna PJ, Karna SP, Grein F. MRD CI study on the low-lying states of AlP Chemical Physics. 130: 31-44. DOI: 10.1016/0301-0104(89)87034-X |
0.675 |
|
| 1989 |
Thümmel H, Klotz R, Peyerimhoff SD. The electronic structure of the MgO molecule in ground and excited states Chemical Physics. 129: 417-430. DOI: 10.1016/0301-0104(89)85011-6 |
0.484 |
|
| 1989 |
Vazquez GJ, Buenker RJ, Peyerimhoff SD. MRD CI study of the electron affinity of HO2 and the photodetachment energy of HO2− Chemical Physics. 129: 405-415. DOI: 10.1016/0301-0104(89)85010-4 |
0.542 |
|
| 1989 |
Meier U, Peyerimhoff SD, Bruna PJ, Grein F. The GaAs and GaAs+ radicals. An ab initio MRD-Cl study Journal of Molecular Spectroscopy. 134: 259-280. DOI: 10.1016/0022-2852(89)90313-5 |
0.658 |
|
| 1989 |
Carnell M, Peyerimhoff S. The a 3Δ versus 2 3Π state of the cesium hydride molecule Chemical Physics Letters. 154: 484-486. DOI: 10.1016/0009-2614(89)87136-2 |
0.516 |
|
| 1989 |
Sannigrahi A, Peyerimhoff S. Ab initio MRD CI study of the FHBr− ion Chemical Physics Letters. 164: 348-352. DOI: 10.1016/0009-2614(89)85218-2 |
0.437 |
|
| 1989 |
B�hmer HU, Peyerimhoff SD. Stability and structure of singly-charged argon clusters Ar n + ,n=3?27. A Monte-Carlo simulation Zeitschrift F�R Physik D Atoms, Molecules and Clusters. 11: 239-248. DOI: 10.1007/Bf01438010 |
0.308 |
|
| 1989 |
Engels B, Peyerimhoff SD. Study of orbital transformation in configuration interaction calculations of hyperfine coupling in nitrogen and the CH molecule European Physical Journal D. 13: 335-343. DOI: 10.1007/Bf01398900 |
0.601 |
|
| 1989 |
Carnell M, Peyerimhoff SD, Heß BA. Ab initio MRD CI calculations on the cesium hydride (CsH) molecule Zeitschrift FüR Physik D Atoms, Molecules and Clusters. 13: 317-333. DOI: 10.1007/Bf01398899 |
0.717 |
|
| 1989 |
Thümmel H, Perić M, Peyerimhoff SD, Buenker RJ. Ab initio calculation of the potential surfaces for low-lying valence electronic states of the C2H radical Zeitschrift FüR Physik D Atoms, Molecules and Clusters. 13: 307-316. DOI: 10.1007/Bf01398898 |
0.461 |
|
| 1989 |
Karna SP, Grein F, Engels B, Peyerimhoff SD. The hyperfine coupling constants of19F?2: An ab initioMRD-CI basis set study International Journal of Quantum Chemistry. 36: 255-263. DOI: 10.1002/Qua.560360309 |
0.656 |
|
| 1989 |
SANNIGRAHI AB, PEYERIMHOFF SD. ChemInform Abstract: Ab initio MRD-CI Calculations of the Ground State Spectroscopic Constants of HBr. Cheminform. 20. DOI: 10.1002/chin.198910002 |
0.406 |
|
| 1988 |
Engels B, Peyerimhoff SD. Study of the 1s and 2s shell contributions to the isotropic hyperfine coupling constant in nitrogen Journal of Physics B: Atomic, Molecular and Optical Physics. 21: 3459-3471. DOI: 10.1088/0953-4075/21/21/007 |
0.584 |
|
| 1988 |
Perić M, Buenker R, Peyerimhoff S. Ab initioCI study of the vibrational structure of the 11Σ−(11A″)←Xand 11Δ (21A′, 21A″)←Xelectronic transitions in HCN and DCN Molecular Physics. 64: 843-864. DOI: 10.1080/00268978800100583 |
0.451 |
|
| 1988 |
de Vivie R, Marian CM, Peyerimhoff SD. A general procedure for the theoretical study of the Λ-doubling Molecular Physics. 63: 3-26. DOI: 10.1080/00268978800100021 |
0.436 |
|
| 1988 |
de Vivie R, Peyerimhoff SD. Theoretical spectroscopy of the NO radical. I. Potential curves and lifetimes of excited states The Journal of Chemical Physics. 89: 3028-3043. DOI: 10.1063/1.454958 |
0.494 |
|
| 1988 |
Sannigrahi AB, Peyerimhoff SD. Ab initio MRD‐Cl calculation of the electron affinity of bromine The Journal of Chemical Physics. 88: 7249-7251. DOI: 10.1063/1.454331 |
0.313 |
|
| 1988 |
Darvesh KV, Boyd RJ, Peyerimhoff SD. Electronically excited states of chlorine monofluoride: A multi-reference configuration interaction study Chemical Physics. 121: 361-369. DOI: 10.1016/0301-0104(88)87241-0 |
0.314 |
|
| 1988 |
Share PE, Kompa KL, Peyerimhoff SD, Van Hemert MC. An MRD CI investigation of the photochemical isomerization of cyclohexadiene to hexatriene Chemical Physics. 120: 411-419. DOI: 10.1016/0301-0104(88)87227-6 |
0.478 |
|
| 1988 |
Sannigrahi A, Peyerimhoff S. Ab initio CI study of the hydrogen bibromide ion Journal of Molecular Structure: Theochem. 165: 55-63. DOI: 10.1016/0166-1280(88)87006-4 |
0.403 |
|
| 1988 |
Sannigrahi A, Peyerimhoff S. Ab initio MRD-CI calculations of the ground state spectroscopic constants of HBr Journal of Molecular Structure: Theochem. 181: 179-184. DOI: 10.1016/0166-1280(88)80038-1 |
0.39 |
|
| 1988 |
Sannigrahi A, Peyerimhoff S. Ab initio CI study of the electronic structure and spectrum of the dibromide ion Chemical Physics Letters. 148: 197-201. DOI: 10.1016/0009-2614(88)80298-7 |
0.53 |
|
| 1988 |
Engels B, Peyerimhoff SD, Karna SP, Grein F. The hyperfine coupling constants of the five lowest states of CH: An ab initio MRDCI study Chemical Physics Letters. 152: 397-401. DOI: 10.1016/0009-2614(88)80113-1 |
0.722 |
|
| 1988 |
B�hmer H-, Peyerimhoff SD. Stability and structure of singly-charged xenon-argon clusters [Xe1Arn?1]+,n=3?27 Zeitschrift F�R Physik D Atoms, Molecules and Clusters. 8: 91-101. DOI: 10.1007/Bf01384528 |
0.301 |
|
| 1987 |
Matsushita T, Marian CM, Klotz R, Peyerimhoff SD. Potential-energy curves, zero-field splittings, and radiative lifetimes for low-lying states of AsH Canadian Journal of Physics. 65: 155-164. DOI: 10.1139/P87-026 |
0.481 |
|
| 1987 |
Bruna PJ, Krumbach V, Peyerimhoff SD. Vertical Electronic Spectra of the Isovalent Molecules H2CNH, H2SiNH, H2CPH and H2SiPH on the Basis of MRD-CI Calculations Phosphorus and Sulfur and the Related Elements. 30: 698-698. DOI: 10.1080/03086648708079192 |
0.335 |
|
| 1987 |
Matsushita T, Klotz R, Marian CM, Peyerimhoff SD. Ab initiocalculations of the radiative lifetime of thea1Δ andb1Σ+states in the SeO molecule Molecular Physics. 62: 1385-1402. DOI: 10.1080/00268978700103041 |
0.469 |
|
| 1987 |
Perić M, Buenker R, Peyerimhoff S. Theoretical study of the vibronic structure of the 11Π ←X1Σ+electronic transition in HCN and DCN Molecular Physics. 62: 1323-1338. DOI: 10.1080/00268978700103001 |
0.432 |
|
| 1987 |
Engels B, Peyerimhoff SD, Davidson E. Calculation of hyperfine coupling constants Molecular Physics. 62: 109-127. DOI: 10.1080/00268978700102091 |
0.593 |
|
| 1987 |
Grein F, Peyerimhoff SD. Theoretical studies on excited states of Ne2. II. Potential curves for states dissociating to Ne+Ne*(3s) with semiempirical spin–orbit interaction, and comparison with spectroscopic results The Journal of Chemical Physics. 87: 4684-4692. DOI: 10.1063/1.452831 |
0.304 |
|
| 1987 |
Stärk D, Peyerimhoff SD. Optimized Gaussian basis sets for excited states of Ar, Ar+ and He Journal of Molecular Structure: Theochem. 150: 203-214. DOI: 10.1016/0166-1280(87)85018-2 |
0.38 |
|
| 1987 |
Sannigrahi A, Peyerimhoff S. An ab initio CI study of the electronic structure and spectrum of the trichloride ion Chemical Physics Letters. 141: 49-52. DOI: 10.1016/0009-2614(87)80090-8 |
0.519 |
|
| 1987 |
Perić M, Dohmann H, Peyerimhoff SD, Buenker RJ. Potential surfaces for valence-type singlet electronic states of the HCN molecule Zeitschrift FüR Physik D Atoms, Molecules and Clusters. 5: 65-75. DOI: 10.1007/Bf01436576 |
0.483 |
|
| 1987 |
Grein F, Peyerimhoff SD, Klotz R. Theoretical studies on excited states of Ne2 - III. Ab initio spin-orbit studies at large separations for states dissociating to Ne + Ne (3 s) Theoretica Chimica Acta. 72: 403-409. DOI: 10.1007/Bf01192232 |
0.629 |
|
| 1986 |
Fournier PG, Fournier J, Salama F, Stärk D, Peyerimhoff SD, Eland JH. Theoretical and experimental studies of the electronic states of the diatomic cation Cl2 2+ Physical Review. A. 34: 1657-1666. PMID 9897444 DOI: 10.1103/Physreva.34.1657 |
0.435 |
|
| 1986 |
Perić M, Buenker RJ, Peyerimhoff SD. Use of trigonometric series for solution of the Schrödinger equation for bending vibrations in triatomic molecules Molecular Physics. 59: 1283-1303. DOI: 10.1080/00268978600102741 |
0.45 |
|
| 1986 |
Stärk D, Peyerimhoff SD. MRD-CI-study of the positive molecular ions ArHe+and ArHe2+ Molecular Physics. 59: 1241-1258. DOI: 10.1080/00268978600102701 |
0.452 |
|
| 1986 |
Vazquez GJ, Buenker RJ, Peyerimhoff SD. The electronic structure of HO2+ Molecular Physics. 59: 291-316. DOI: 10.1080/00268978600102081 |
0.528 |
|
| 1986 |
Klotz R, Peyerimhoff SD. Theoretical study of the intensity of the spin- or dipole forbidden transitions between the c 1∑- u , A′ 3Δ u , A 3∑+ u and X 3∑- g , a 1Δ g , b 1∑+ g states in O2 Molecular Physics. 57: 573-594. DOI: 10.1080/00268978600100421 |
0.394 |
|
| 1986 |
Chabalowski CF, Buenker RJ, Peyerimhoff SD. Ab initio study of the locations and intensities of the lowest‐lying electronic transitions of the C3 and C2O molecules The Journal of Chemical Physics. 84: 268-274. DOI: 10.1063/1.450180 |
0.505 |
|
| 1986 |
Bettendorff M, Peyerimhoff SD. Electronic structure of the radicals NF and NCI. II. Potential energy curves for NCI Chemical Physics. 104: 29-39. DOI: 10.1016/0301-0104(85)80109-9 |
0.472 |
|
| 1986 |
Petrongolo C, Peyerimhoff SD. Configuration interaction study of the lowest π and σ states in the succinimidyl radical Journal of Molecular Structure: Theochem. 138: 69-76. DOI: 10.1016/0166-1280(86)87008-7 |
0.509 |
|
| 1986 |
Engels B, Peyerimhoff SD. Theoretical study of the bridging in β-halo ethyl Journal of Molecular Structure: Theochem. 138: 59-68. DOI: 10.1016/0166-1280(86)87007-5 |
0.605 |
|
| 1986 |
B�hmer HU, Peyerimhoff SD. MRD-CI calculations for the ground state potential energy surface of Ar 3 + Zeitschrift F�R Physik D Atoms, Molecules and Clusters. 4: 195-205. DOI: 10.1007/Bf01437358 |
0.43 |
|
| 1986 |
Sannigrahi AB, Peyerimhoff SD. Ab initio scf and Ci study of the electronic structure of the trichlorine radical International Journal of Quantum Chemistry. 30: 413-420. DOI: 10.1002/Qua.560300307 |
0.501 |
|
| 1985 |
Bruna PJ, Krumbach V, Peyerimhoff SD. Vertical electronic spectra of the isovalent molecules H2CNH, H2SiNH, H2CPH, and H2SiPH on the basis of MRD-CI calculations Canadian Journal of Chemistry. 63: 1594-1608. DOI: 10.1139/v85-270 |
0.391 |
|
| 1985 |
Nestmann B, Peyerimhoff SD. Calculation of the discrete component of resonance states in negative ions by variation of nuclear charges Journal of Physics B: Atomic and Molecular Physics. 18: 615-626. DOI: 10.1088/0022-3700/18/4/009 |
0.392 |
|
| 1985 |
Nestmann BM, Peyerimhoff SD. CI method for determining the location and width of resonances in electron-molecule collision processes Journal of Physics B: Atomic and Molecular Physics. 18: 4309-4319. DOI: 10.1088/0022-3700/18/21/017 |
0.469 |
|
| 1985 |
Perić M, Peyerimhoff SD, Buenker RJ. Ab initiotreatment of the Renner-Teller effect and application to various AH2and HAB molecules International Reviews in Physical Chemistry. 4: 85-124. DOI: 10.1080/01442358509353356 |
0.446 |
|
| 1985 |
Perić M, Peyerimhoff SD, Buenker RJ. Theoretical study of the U.V. spectrum of acetylene: II.Ab initiotreatment of the Renner-Teller effect in 11Πuand 11Δgelectronic states Molecular Physics. 55: 1129-1145. DOI: 10.1080/00268978500101941 |
0.349 |
|
| 1985 |
Perić M, Peyerimhoff SD, Buenker RJ. Theoretical study of the U.V. spectrum of acetylene Molecular Physics. 55: 1129-1145. DOI: 10.1080/00268978400102931 |
0.483 |
|
| 1985 |
Grein F, Peyerimhoff SD, Buenker RJ. Theoretical studies on excited states of Ne2. I. MRD‐CI potential energy curves The Journal of Chemical Physics. 82: 353-363. DOI: 10.1063/1.448753 |
0.629 |
|
| 1985 |
Lie GC, Peyerimhoff SD, Buenker RJ. Configuration interaction studies of low‐lying valence and Rydberg states of NS The Journal of Chemical Physics. 82: 2672-2678. DOI: 10.1063/1.448264 |
0.511 |
|
| 1985 |
Matsushita T, Marian CM, Klotz R, Hess BA, Peyerimhoff SD. Ab initio study of the spin-orbit splitting of the 3Pg ground state of the selenium atom Chemical Physics. 96: 371-379. DOI: 10.1016/0301-0104(85)85100-4 |
0.363 |
|
| 1985 |
Lewerenz M, Nestmann B, Bruna PJ, Peyerimhoff SD. The electronic spectrum, photodecomposition and dissociative electron attachment of CF2Cl2: An ab initio configuration interaction study Journal of Molecular Structure: Theochem. 123: 329-342. DOI: 10.1016/0166-1280(85)80175-5 |
0.535 |
|
| 1985 |
Sannigrahi A, Peyerimhoff S. Ab initio SCF and CI calculations of the hydrogen bonding energy of hydrogen bifluoride and bichloride ions Journal of Molecular Structure: Theochem. 122: 127-131. DOI: 10.1016/0166-1280(85)80036-1 |
0.363 |
|
| 1985 |
Sannigrahi A, Peyerimhoff SD. Ab initio SCF and CI study of the electronic structure and spectrum of the chlorine difluoride radical Chemical Physics Letters. 114: 6-9. DOI: 10.1016/0009-2614(85)85043-0 |
0.525 |
|
| 1985 |
Sannigrahi A, Peyerimhoff S. Ab initio SCF and CI study of the electronic structure of chlorine difluoride cation and anion Chemical Physics Letters. 119: 119-122. DOI: 10.1016/0009-2614(85)80044-0 |
0.438 |
|
| 1985 |
Petrongolo C, Buenker RJ, Peyerimhoff SD. Potential surfaces and vibronic coupling for the conical intersection of the Ã2A1 and B̃2B2 states of NH2 Chemical Physics Letters. 115: 249-252. DOI: 10.1016/0009-2614(85)80023-3 |
0.483 |
|
| 1984 |
Grein F, Peyerimhoff SD, Buenker RJ. Ab initio studies on the oscillator strength of the spin-forbidden transition in Cl2 Canadian Journal of Physics. 62: 1928-1932. DOI: 10.1139/P84-235 |
0.61 |
|
| 1984 |
Bruna PJ, Dohmann H, Peyerimhoff SD. Multireference (single) and double-excitation – configuration interaction (MRD-CI) study of the radicals CN, SiN, and SiP, and the linear structures of HSiP and SiPH in their electronic ground and various excited states Canadian Journal of Physics. 62: 1508-1523. DOI: 10.1139/P84-197 |
0.531 |
|
| 1984 |
Theodorakopoulos G, Farantos SC, Buenker RJ, Peyerimhoff SD. MRD-CI calculations on the potential energy curves of the ground and excited electronic states of the noble-gas hydrides, HeH, NeH and ArH Journal of Physics B: Atomic and Molecular Physics. 17: 1453-1462. DOI: 10.1088/0022-3700/17/8/008 |
0.497 |
|
| 1984 |
Dohmann H, Bruna PJ, Peyerimhoff SD, Buenker RJ. Electronic structure of the SiP+radical on the basis ofab initioMRD-CI calculations Molecular Physics. 51: 1109-1134. DOI: 10.1080/00268978400100711 |
0.54 |
|
| 1984 |
Petsalakis ID, Theodorakopoulos G, Nicolaides CA, Buenker RJ, Peyerimhoff SD. Nonorthonormal CI for molecular excited states. I. The sudden polarization effect in 90° twisted ethylene The Journal of Chemical Physics. 81: 3161-3167. DOI: 10.1063/1.448020 |
0.509 |
|
| 1984 |
Klotz R, Marian CM, Peyerimhoff SD, Hess BA, Buenker RJ. Calculation of spin-forbidden radiative transitions using correlated wavefunctions: Lifetimes of b1Σ+, a1Δ states in O2, S2 and SO Chemical Physics. 89: 223-236. DOI: 10.1016/0301-0104(84)85311-2 |
0.653 |
|
| 1984 |
Peric M, Mladenović M, Peyerimhoff SD, Buenker RJ. Ab initio study of the HNC → HCN isomerization. II. Calculation of the isomerization rate constant Chemical Physics. 86: 85-103. DOI: 10.1016/0301-0104(84)85158-7 |
0.475 |
|
| 1984 |
Phillips RA, Buenker RJ, Bruna PJ, Peyerimhoff SD. Approaching the full CI limit with MRD CI calculations: The X 1A1 state of water with a double-zeta basis Chemical Physics. 84: 11-19. DOI: 10.1016/0301-0104(84)80002-6 |
0.422 |
|
| 1984 |
Peyerimhoff S, Lewerenz M, Quack M. Spectroscopy and dynamics of the isolated CH chromophore in CD3H: Experiment and theory Chemical Physics Letters. 109: 563-569. DOI: 10.1016/0009-2614(84)85425-1 |
0.382 |
|
| 1984 |
Theodorakopoulos G, Petsalakis ID, Buenker RJ, Peyerimhoff SD. Bending potentials for H2O in the ground and the first six singlet excited states Chemical Physics Letters. 105: 253-257. DOI: 10.1016/0009-2614(84)85024-1 |
0.426 |
|
| 1984 |
Sannigrahi AB, Peyerimhoff SD. Ab initio SCF and MRD CI studies of the FHCl− ion Chemical Physics Letters. 112: 267-271. DOI: 10.1016/0009-2614(84)80547-3 |
0.413 |
|
| 1984 |
Perić M, Peyerimhoff SD, Buenker RJ. Ab initio study of the Renner-Teller effect in 1Δg state of CH2 Chemical Physics Letters. 105: 44-48. DOI: 10.1016/0009-2614(84)80411-X |
0.524 |
|
| 1983 |
Perić M, Peyerimhoff SD, Buenker RJ. An abinitio study of the A2A′—X2A″ vibronic transition in the free radical HNF Canadian Journal of Chemistry. 61: 2500-2505. DOI: 10.1139/V83-431 |
0.488 |
|
| 1983 |
Lewerenz M, Bruna PJ, Peyerimhoff SD, Buenker RJ. Ab initio MRD-CI calculation of the electron affinities of Si and SiH: study of three stable states of the respective negative ions Journal of Physics B: Atomic and Molecular Physics. 16: 4511-4528. DOI: 10.1088/0022-3700/16/24/008 |
0.474 |
|
| 1983 |
Anglada J, Bruna PJ, Peyerimhoff SD, Buenker RJ. Low-lying electronic states of CSi-and electron affinity of CSi according to ab initio MRD-CI calculations Journal of Physics B: Atomic and Molecular Physics. 16: 2469-2484. DOI: 10.1088/0022-3700/16/14/009 |
0.492 |
|
| 1983 |
Bettendorff M, Buenker RJ, Peyerimhoff SD. Investigation of negative ion states in HCl and HF by configuration interaction methods Molecular Physics. 50: 1363-1380. DOI: 10.1080/00268978300103101 |
0.472 |
|
| 1983 |
Perić M, Peyerimhoff SD, Buenker RJ. Use of the vibronic CI method in accurate calculations of the Renner-Teller effect Molecular Physics. 49: 379-400. DOI: 10.1080/00268978300101241 |
0.395 |
|
| 1983 |
Lewerenz M, Bruna PJ, Peyerimhoff SD, Buenker RJ. Ab initioMRD-CI study of the electronic spectrum of SiH Molecular Physics. 49: 1-24. DOI: 10.1080/00268978300101001 |
0.526 |
|
| 1983 |
Petrongolo C, Buenker RJ, Peyerimhoff SD. Nonadiabatic investigation of the V–N spectrum of ethylene in a new diabatic representation The Journal of Chemical Physics. 78: 7284-7289. DOI: 10.1063/1.444717 |
0.325 |
|
| 1983 |
Chabalowski CF, Peyerimhoff SD, Buenker RJ. The Ballik-Ramsay, Mulliken, Deslandres-d'Azambuja and Phillips systems in C2: a theoretical study of their electronic transition moments Chemical Physics. 81: 57-72. DOI: 10.1016/0301-0104(83)85302-6 |
0.482 |
|
| 1983 |
Perić M, Mladenović M, Peyerimhoff SD, Buenker RJ. Ab initio study of the isomerization HNC → HCN. I. Ab initio calculation of the HNC ⇌ HCN potential surface and the corresponding energy levels Chemical Physics. 82: 317-336. DOI: 10.1016/0301-0104(83)85237-9 |
0.449 |
|
| 1983 |
Klotz R, Marian CM, Peyerimhoff SD, Hess BA, Buenker RJ. Study of the dependence of spin-orbit matrix elements on AO basis set composition for inner and valence shells: Results for the multiplet splitting of X 3Σ- and C 3Π of SO and X 2Π in SO+ Chemical Physics. 76: 367-383. DOI: 10.1016/0301-0104(83)85219-7 |
0.655 |
|
| 1983 |
Bruna P, Dohmann H, Anglada J, Krumbach V, Peyerimhoff S, Buenker R. The relative stability of 2Σ+ and 2π states in the systems CSi−, Si2−, SiP and P2+ as predicted in MRD-CI calculations Journal of Molecular Structure. 93: 309-318. DOI: 10.1016/0022-2860(83)90414-3 |
0.416 |
|
| 1983 |
Anglada J, Bruna P, Peyerimhoff S, Buenker R. MRD-CI calculations for the low-lying electronic states of scandiumhydride and titaniumhydride Journal of Molecular Structure. 93: 299-308. DOI: 10.1016/0022-2860(83)90413-1 |
0.47 |
|
| 1983 |
Burton PG, Buenker RJ, Bruna PJ, Peyerimhoff SD. Comparison of perturbatively corrected MRD CI results with a full CI treatment of the BH ground state Chemical Physics Letters. 95: 379-385. DOI: 10.1016/0009-2614(83)80578-8 |
0.423 |
|
| 1982 |
Marian CM, Marian R, Peyerimhoff SD, Hess BA, Buenker RJ, Seger G. Ab initioCI calculation of O2+predissociation phenomena induced by a spin-orbit coupling mechanism Molecular Physics. 46: 779-810. DOI: 10.1080/00268978200101591 |
0.69 |
|
| 1982 |
Peyerimhoff SD, Skell PS, May DD, Buenker RJ. Configuration interaction study of the three lowest electronic states in the formyl and acetyl radicals Journal of the American Chemical Society. 104: 4515-4520. DOI: 10.1021/Ja00381A002 |
0.417 |
|
| 1982 |
Bettendorff M, Peyerimhoff SD, Buenker RJ. Clarification of the assignment of the electronic spectrum of hydrogen chloride based on ab initio cl calculations Chemical Physics. 66: 261-279. DOI: 10.1016/0301-0104(82)88026-9 |
0.521 |
|
| 1982 |
Peyerimhoff SD, Buenker RJ. Potential energy curves and transition moments for the low-lying electronic states of the Si2 molecule Chemical Physics. 72: 111-118. DOI: 10.1016/0301-0104(82)87071-7 |
0.47 |
|
| 1982 |
Hess BA, Buenker RJ, Marian CM, Peyerimhoff SD. AB initio calculation of the zero-field splittings of the X3Σg- and B3Πg,i states of the S2 molecule Chemical Physics. 71: 79-85. DOI: 10.1016/0301-0104(82)87007-9 |
0.675 |
|
| 1982 |
Burton P, Peyerimhoff S, Buenker R. Theoretical studies of the electronic spectrum of thioformaldehyde Chemical Physics. 73: 83-98. DOI: 10.1016/0301-0104(82)85151-3 |
0.522 |
|
| 1982 |
Lie G, Peyerimhoff SD, Buenker RJ. Theoretical integrated intensities for the 2ν2 and 2ν2-ν2 bands of HCN and DCN Journal of Molecular Spectroscopy. 93: 74-82. DOI: 10.1016/0022-2852(82)90275-2 |
0.375 |
|
| 1982 |
Theodorakopoulos G, Nicolaides CA, Buenker RJ, Peyerimhoff SD. Potential energy surfaces for the photodissociation H2O→O(1Dg + H2(X1Σ+g) Chemical Physics Letters. 89: 164-170. DOI: 10.1016/0009-2614(82)83395-2 |
0.377 |
|
| 1982 |
Hess BA, Buenker RJ, Marian CM, Peyerimhoff SD. Investigation of electron correlation on the theoretical prediction of zero-field splittings of 2Π molecular states Chemical Physics Letters. 89: 459-462. DOI: 10.1016/0009-2614(82)83046-7 |
0.662 |
|
| 1982 |
Bettendorff M, Buenker RJ, Peyerimhoff SD, R�melt J. Ab initio Cl calculation of the effects of Rydberg-valence mixing in the electronic spectrum of the HF molecule Zeitschrift F�R Physik a Atoms and Nuclei. 304: 125-135. DOI: 10.1007/Bf01414727 |
0.545 |
|
| 1981 |
Perić M, Peyerimhoff SD, Buenker RJ. Ab initio CI calculation of the band structure in the A2B1–X2A1 electronic transition of BH2 Canadian Journal of Chemistry. 59: 1318-1327. DOI: 10.1139/V81-194 |
0.52 |
|
| 1981 |
Buenker RJ, Peric M, Peyerimhoff SD, Marian R. Ab initio treatment of the Renner-Teller effect for the X 2 B 1 and A 2 A 1 electronic states of NH2 Molecular Physics. 43: 987-1014. DOI: 10.1080/00268978100101821 |
0.51 |
|
| 1981 |
Bruna PJ, Hirsch G, Peyerimhoff SD, Buenker RJ. Non-empirical CI potential curves for the ground and excited states of PH and its positive ion Molecular Physics. 42: 875-898. DOI: 10.1080/00268978100100681 |
0.476 |
|
| 1981 |
Lie GC, Peyerimhoff SD, Buenker RJ. Theoretical dipole derivatives for HCN and DCN The Journal of Chemical Physics. 75: 2892-2898. DOI: 10.1063/1.442363 |
0.362 |
|
| 1981 |
Petrongolo C, Bruna PJ, Peyerimhoff SD, Buenker RJ. Theoretical prediction of the potential curves for the lowest‐lying states of the C2+ molecular ion The Journal of Chemical Physics. 74: 4594-4602. DOI: 10.1063/1.441648 |
0.48 |
|
| 1981 |
Römelt J, Peyerimhoff SD, Buenker RJ. Ab initio MRD-CI study of the rydberg states of methylene Chemical Physics. 54: 147-158. DOI: 10.1016/0301-0104(81)80230-3 |
0.333 |
|
| 1981 |
Peyerimhoff SD, Buenker RJ. Electronically excited and ionized states of the chlorine molecule Chemical Physics. 57: 279-296. DOI: 10.1016/0301-0104(81)80208-X |
0.312 |
|
| 1981 |
Theodorakopoulos G, Peyerimhoff S, Buenker RJ. Ab initio configuration interaction study of the X3ϵ−, a1Δ and b1ϵ+ states of so and S2 Chemical Physics Letters. 81: 413-420. DOI: 10.1016/0009-2614(81)85641-2 |
0.427 |
|
| 1981 |
Chabalowski CF, Buenker RJ, Peyerimhoff SD. Theoretical study of the electronic transition moments for the d3Πg-a3Πu (SWAN) and e3Πg-a3Πu (Fox-Herzberg) bands in C2 Chemical Physics Letters. 83: 441-448. DOI: 10.1016/0009-2614(81)85497-8 |
0.407 |
|
| 1980 |
Bruna PJ, Hirsch G, Perić M, Peyerimhoff SD, Buenker RJ. A theoretical study of the lowest2B1,2A1and2B2electronic states in H2S+and a comparison with corresponding states in related systems Molecular Physics. 40: 521-537. DOI: 10.1080/00268978000101671 |
0.484 |
|
| 1980 |
Bruna PJ, Peyerimhoff SD, Buenker RJ. Theoretical prediction of the potential curves for the lowest‐lying states of the isovalent diatomics CN+, Si2, SiC, CP+, and SiN+ using the ab initio MRD‐CI method The Journal of Chemical Physics. 72: 5437-5445. DOI: 10.1063/1.439012 |
0.489 |
|
| 1980 |
Hirsch G, Bruna PJ, Buenker RJ, Peyerimhoff SD. Non-adiabatic coupling matrix elements <Ψz|∂/∂Q|Ψβ> for large CI wavefunctions Chemical Physics. 45: 335-347. DOI: 10.1016/0301-0104(80)87001-7 |
0.413 |
|
| 1980 |
Barth A, Buenker RJ, Peyerimhoff SD, Butscher W. Theoretical study of the core-ionized and various core-excited and shake-up states of acetylene and ethylene by ab initio MRD-CI methods Chemical Physics. 46: 149-164. DOI: 10.1016/0301-0104(80)85091-9 |
0.53 |
|
| 1980 |
Bruna PJ, Peyerimhoff SD, Buenker RJ. The ground state of the CN+ ion: a multi-reference Ci study Chemical Physics Letters. 72: 278-284. DOI: 10.1016/0009-2614(80)80291-0 |
0.435 |
|
| 1980 |
Buenke RJ, Peyerimhoff SD, Shih S. AB initio study of the spatial extension of the ethylene v state Chemical Physics Letters. 69: 7-13. DOI: 10.1016/0009-2614(80)80002-9 |
0.444 |
|
| 1980 |
Buenker RJ, Bruna PJ, Peyerimhoff SD. Ab InitioMRD-CI Calculations for HAB Molecules I. Isomerization Energies for HOS, HNP and HCSi and Their Positive Ions Israel Journal of Chemistry. 19: 309-316. DOI: 10.1002/Ijch.198000038 |
0.481 |
|
| 1979 |
Peyerimhoff SD, Buenker RJ. Theoretical study of the X2B1, A2A1, 2B2 valence-shell and the first πu23s-type doublet and quartet Rydberg states of NH2 Canadian Journal of Chemistry. 57: 3182-3189. DOI: 10.1139/v79-521 |
0.318 |
|
| 1979 |
Peric M, Buenker RJ, Peyerimhoff SD. Ab initio configuration interaction study of the A2A1–2B1 transition of PH2 and PD2 Canadian Journal of Chemistry. 57: 2491-2497. DOI: 10.1139/V79-397 |
0.443 |
|
| 1979 |
Bruna PJ, Hirsch G, Peyerimhoff SD, Buenker RJ. Ab initio SCF and CI calculations for ground and low-lying valence and Rydberg excited states of HOCl and HClO in linear and bent nuclear conformations Canadian Journal of Chemistry. 57: 1839-1851. DOI: 10.1139/V79-292 |
0.53 |
|
| 1979 |
Shih S, Peyerimhoff SD, Buenker RJ. Large atomic orbital basis SCF and MRD-CI calculations for rearrangements of the PH5 molecule Journal of the Chemical Society, Faraday Transactions 2. 75: 379. DOI: 10.1039/F29797500379 |
0.344 |
|
| 1979 |
Shih S, Peyerimhoff SD, Buenker RJ. Calculated potential surfaces for the description of the emission spectrum of the C2H radical Journal of Molecular Spectroscopy. 74: 124-135. DOI: 10.1016/0022-2852(79)90026-2 |
0.507 |
|
| 1979 |
Perić M, Runau R, Römelt J, Peyerimhoff SD, Buenker RJ. Calculation of wavefunctions and frequencies for noninfinitesimal vibrations Journal of Molecular Spectroscopy. 78: 309-332. DOI: 10.1016/0022-2852(79)90010-9 |
0.473 |
|
| 1979 |
Zeitz M, Peyerimhoff SD, Buenker RJ. A theoretical study of the bound electronic states of the C−2 negative ion Chemical Physics Letters. 64: 243-249. DOI: 10.1016/0009-2614(79)80505-9 |
0.462 |
|
| 1979 |
Preuss R, Buenker RJ, Peyerimhoff SD. Theoretical study of the electronically excited states of the HNSi molecule Chemical Physics Letters. 62: 21-25. DOI: 10.1016/0009-2614(79)80404-2 |
0.524 |
|
| 1979 |
Peyerimhoff SD, Buenker RJ. Potential curves for dissociative electron attachment of CFCl3 Chemical Physics Letters. 65: 434-439. DOI: 10.1016/0009-2614(79)80266-3 |
0.456 |
|
| 1978 |
Perić M, Buenker RJ, Peyerimhoff SD. Ab initioCI study of the coupling of small vibrations in the ground and1Bg(n, Π*) excited states of N2H2 Molecular Physics. 35: 1495-1498. DOI: 10.1080/00268977800101111 |
0.426 |
|
| 1978 |
Buenker RJ, Peyerimhoff SD, Butscher W. Applicability of the multi-reference double-excitation CI (MRD-CI) method to the calculation of electronic wavefunctions and comparison with related techniques Molecular Physics. 35: 771-791. DOI: 10.1080/00268977800100581 |
0.407 |
|
| 1978 |
Buenker RJ, Peyerimhoff SD, Shih S. Comment on the role of configuration selection methods in describing the V state of ethylene The Journal of Chemical Physics. 69: 3882-3883. DOI: 10.1063/1.437024 |
0.319 |
|
| 1978 |
Richartz A, Buenker RJ, Peyerimhoff SD. Calculation of the vertical electronic spectrum of propane Chemical Physics. 31: 187-196. DOI: 10.1016/0301-0104(78)87035-9 |
0.467 |
|
| 1978 |
Römelt J, Peyerimhoff SD, Buenker RJ. An SCF and MRD-CI study of the ground and excited states of the He + H2 system. I. Calculated potential surfaces Chemical Physics. 34: 403-422. DOI: 10.1016/0301-0104(78)85183-0 |
0.346 |
|
| 1978 |
Bruna PJ, Peyerimhoff SD, Buenker RJ. Ab initio SCF and CI study of the HCS+-CSH+ system: Potential surfaces for hydrogen abstraction and internuclear bending For ground and excited states and vertical spectrum for HCS+ Chemical Physics. 27: 33-43. DOI: 10.1016/0301-0104(78)85159-3 |
0.523 |
|
| 1978 |
Shih S, Butscher W, Buenker RJ, Peyerimhoff SD. Calculation of the vertical electronic spectrum of the nitrogen molecule using the mrd-ci method Chemical Physics. 29: 241-252. DOI: 10.1016/0301-0104(78)85076-9 |
0.477 |
|
| 1978 |
Shih S, Peyerimhoff SD, Buenker RJ. MRD-CI calculations for the vertical electronic spectrum of the hydroperoxyl radical Chemical Physics. 28: 299-304. DOI: 10.1016/0301-0104(78)80006-8 |
0.318 |
|
| 1978 |
Preuss R, Buenker RJ, Peyerimhoff SD. MRD-CI calculations for the structure and stability of the hsin-hnsi isomers Journal of Molecular Structure. 49: 171-179. DOI: 10.1016/0022-2860(78)87015-X |
0.489 |
|
| 1978 |
Thunemann K, Peyerimhoff SD, Buenker RJ. Configuration interaction calculations for the ground and excited states of ozone and its positive ion: Energy locations and transition probabilities Journal of Molecular Spectroscopy. 70: 432-448. DOI: 10.1016/0022-2852(78)90181-9 |
0.492 |
|
| 1978 |
Shih S, Peyerimhoff SD, Buenker RJ, Perić M. Calculation of the electron affinity and 1A1-3B1T0 value of methylene using the ab initio MRD CI method for a large AO basis Chemical Physics Letters. 55: 206-212. DOI: 10.1016/0009-2614(78)87003-1 |
0.456 |
|
| 1978 |
Römelt J, Peyerimhoff SD, Buenker RJ. Ab initio MRD CI calculations for the electron spectrum of the C3 radical Chemical Physics Letters. 58: 1-7. DOI: 10.1016/0009-2614(78)80305-4 |
0.508 |
|
| 1978 |
Zeitz M, Peyerimhoff SD, Buenker RJ. Theoretical study of the electronic transition moment for the d 3IIga 3IIu band system of the C2 molecule Chemical Physics Letters. 58: 487-491. DOI: 10.1016/0009-2614(78)80002-5 |
0.394 |
|
| 1977 |
Perić M, Peyerimhoff SD, Buenker RJ. Abinitio calculation of the vibrational structure in the electronic spectra of HCN and DCN between 1700 and 2000 Å Canadian Journal of Chemistry. 55: 3664-3675. DOI: 10.1139/V77-514 |
0.509 |
|
| 1977 |
Perić M, Buenker RJ, Peyerimhoff SD. Theoretical study of the vibrational structure of the 1(n,π*) transition in diimide: potential curves and Franck–Condon analysis Canadian Journal of Chemistry. 55: 1533-1545. DOI: 10.1139/V77-214 |
0.452 |
|
| 1977 |
Marian C, Bruna PJ, Buenker RJ, Peyerimhoff SD. Comparison of the structure and spectra of the HNO+ and NOH+ ions using ab initio SCF and CI methods Molecular Physics. 33: 63-74. DOI: 10.1080/00268977700103051 |
0.536 |
|
| 1977 |
Richartz A, Buenker RJ, Bruna PJ, Peyerimhoff SD. Stability and structure of the C2H6+ion: investigation of the photoelectron spectrum of ethane below 14 eV usingab initiomethods Molecular Physics. 33: 1345-1366. DOI: 10.1080/00268977700101121 |
0.393 |
|
| 1977 |
Bruna PJ, Buenker R, Peyerimhoff S. Theoretical prediction of the electronic spectrum of thioacetone and comparison with related systems Chemical Physics. 22: 375-381. DOI: 10.1016/0301-0104(77)89025-3 |
0.502 |
|
| 1977 |
Sannigrahi A, Thunemann K, Peyerimhoff S, Buenker R. Ab initio SCF and CI study of the ground and first excited state of the HSO radical Chemical Physics. 20: 25-33. DOI: 10.1016/0301-0104(77)85110-0 |
0.362 |
|
| 1977 |
Preuß R, Peyerimhoff SD, Buenker RJ. Structure and stability of the HFF and FHF radicals Journal of Molecular Structure. 40: 117-126. DOI: 10.1016/0022-2860(77)80011-2 |
0.502 |
|
| 1977 |
Runau R, Peyerimhoff SD, Buenker RJ. Ab initio study of the photodissociation of ammonia Journal of Molecular Spectroscopy. 68: 253-268. DOI: 10.1016/0022-2852(77)90440-4 |
0.525 |
|
| 1977 |
Shih S, Peyerimhoff SD, Buenker RJ. Theoretical prediction of the vertical electronic spectrum of the C2H radical Journal of Molecular Spectroscopy. 64: 167-179. DOI: 10.1016/0022-2852(77)90256-9 |
0.518 |
|
| 1977 |
Shih S, Peyerimhoff SD, Buenker RJ. Theoretical study of the vertical electronic spectrum of NO2 Chemical Physics Letters. 46: 201-207. DOI: 10.1016/0009-2614(77)85244-5 |
0.472 |
|
| 1977 |
Sannigrahi A, Peyerimhoff S, Buenker R. Theoretical study of the geometry and spectrum of the HS2 radical Chemical Physics Letters. 46: 415-421. DOI: 10.1016/0009-2614(77)80618-0 |
0.531 |
|
| 1977 |
Butscher W, Shih S, Buenker RJ, Peyerimhoff SD. Configuration interaction calculations for the N2 molecule and its three lowest dissociation limits Chemical Physics Letters. 52: 457-462. DOI: 10.1016/0009-2614(77)80485-5 |
0.483 |
|
| 1977 |
Butscher W, Buenker RJ, Peyerimhoff SD. All-electron CI calculations for core-ionized, core-valence excited and shake-up states of N2 Chemical Physics Letters. 52: 449-456. DOI: 10.1016/0009-2614(77)80484-3 |
0.528 |
|
| 1977 |
Hirsch G, Bruna PJ, Peyerimhoff SD, Buenker RJ. Ab initio CI study of the stability and electronic spectrum of the HOCl molecule Chemical Physics Letters. 52: 442-448. DOI: 10.1016/0009-2614(77)80483-1 |
0.502 |
|
| 1977 |
Perić-Radić J, Römelt J, Peyerimhoff S, Buenker R. Configuration interaction calculation of the potential curves for the C3 molecule in its ground and lowest-lying Πu states Chemical Physics Letters. 50: 344-350. DOI: 10.1016/0009-2614(77)80197-8 |
0.536 |
|
| 1977 |
Thunemann KH, Römelt J, Peyerimhoff SD, Buenker RJ. A study of the convergence in iterative natural orbital procedures International Journal of Quantum Chemistry. 11: 743-752. DOI: 10.1002/Qua.560110506 |
0.389 |
|
| 1976 |
Shih S, Peyerimhoff SD, Buenker RJ. Ab initio configuration interaction calculations for the electronic spectrum of hydrogen sulfide Chemical Physics. 17: 391-402. DOI: 10.1016/S0301-0104(76)80003-1 |
0.312 |
|
| 1976 |
Hess B, Bruna PJ, Buenker RJ, Peyerimhoff SD. Ab initio CI study of the electronic spectrum of acetone Chemical Physics. 18: 267-280. DOI: 10.1016/0301-0104(76)87108-X |
0.701 |
|
| 1976 |
Maas J, Van Asselt N, Nowak P, Los J, Peyerimhoff S, Buenker R. Ab initio calculation of the X2Σ+u state of He+2 and adjustment governed by translational spectroscopic measurements Chemical Physics. 17: 217-225. DOI: 10.1016/0301-0104(76)80102-4 |
0.331 |
|
| 1976 |
Buenker RJ, Shih S, Peyerimhoff SD. All-valence-electron CI treatment of the electronic spectrum of trans-butadiene Chemical Physics Letters. 44: 385-393. DOI: 10.1016/0009-2614(76)80536-2 |
0.52 |
|
| 1976 |
Buenker RJ, Peyerimhoff SD, Perić M. AB initio vibrational analysis of the Schumann—Runge bands and the neighboring absorption region of molecular oxygen Chemical Physics Letters. 42: 383-389. DOI: 10.1016/0009-2614(76)80391-0 |
0.507 |
|
| 1976 |
Buenker RJ, Peyerimhoff SD. All-valence-electron CI study of the ground and lowest excited states of the hydroperoxyl radical Chemical Physics Letters. 37: 208-211. DOI: 10.1016/0009-2614(76)80200-X |
0.498 |
|
| 1976 |
Bruna PJ, Peyerimhoff SD, Buenker RJ. Calculation of the vertical electron attachment energy of carbon dioxide: Continuum states for negative ions Chemical Physics Letters. 39: 211-216. DOI: 10.1016/0009-2614(76)80057-7 |
0.456 |
|
| 1975 |
Peyerimhoff SD, Buenker RJ. A Series of Electronic Spectral Calculations Using Nonempirical CL Techniques Advances in Quantum Chemistry. 9: 69-104. DOI: 10.1016/S0065-3276(08)60039-8 |
0.504 |
|
| 1975 |
Bruna PJ, Peyerimhoff SD, Buenker RJ. Ab initio investigation of the HCO+ and COH+ molecule-ions: Structure and potential surfaces for dissociation in ground and excited states Chemical Physics. 10: 323-334. DOI: 10.1016/0301-0104(75)87046-7 |
0.484 |
|
| 1975 |
Vasudevan K, Peyerimhoff SD, Buenker RJ, Kammer WE, Hsu Hl. Theoretical study of the electronic spectrum of diimide by AB initio methods Chemical Physics. 7: 187-209. DOI: 10.1016/0301-0104(75)87002-9 |
0.545 |
|
| 1975 |
Buenker RJ, Peyerimhoff SD. All-valence-electron configuration mixing calculations for the characterization of the 1(π, π*) states of ethylene Chemical Physics. 9: 75-89. DOI: 10.1016/0301-0104(75)80119-4 |
0.395 |
|
| 1975 |
Buenker RJ, Peyerimhoff SD. Ab initio calculations on the electronic spectrum of ethane Chemical Physics. 8: 56-67. DOI: 10.1016/0301-0104(75)80094-2 |
0.333 |
|
| 1975 |
Elbert S, Peyerimhoff S, Buenker R. All-valence-electron Cl calculations on the electronic spectrum of diborane Chemical Physics. 11: 25-40. DOI: 10.1016/0301-0104(75)80035-8 |
0.476 |
|
| 1975 |
Vasudevan K, Peyerimhoff S, Buenker R. Ab initio scf and CI study of the ground and excited states of the HN2 radical Journal of Molecular Structure. 29: 285-297. DOI: 10.1016/0022-2860(75)85037-X |
0.481 |
|
| 1975 |
Wu A, Peyerimhoff S, Buenker R. Theoretical study of the electronic spectrum of HNO using SCF and CI calculations Chemical Physics Letters. 35: 316-322. DOI: 10.1016/0009-2614(75)85612-0 |
0.539 |
|
| 1975 |
Buenker RJ, Peyerimhoff SD. Ab initio study of the mixing of valence and Rydberg states in O2: CI potential curves for the3Σu−,3Δu and3Πu states Chemical Physics Letters. 34: 225-231. DOI: 10.1016/0009-2614(75)85260-2 |
0.441 |
|
| 1975 |
Buenker RJ, Peyerimhoff SD. Mixed valence—Rydberg states Chemical Physics Letters. 36: 415-422. DOI: 10.1016/0009-2614(75)80271-5 |
0.483 |
|
| 1975 |
Buenker RJ, Peyerimhoff SD. Energy extrapolation in CI calculations Theoretica Chimica Acta. 39: 217-228. DOI: 10.1007/Bf00555301 |
0.42 |
|
| 1974 |
Merlet P, Peyerimhoff SD, Buenker RJ, Shih S. Ab initio SCF and CI [configuration interaction] study of the electrocyclic transformations of cyclopropyl and allyl systems Journal of the American Chemical Society. 96: 959-969. DOI: 10.1021/Ja00811A002 |
0.343 |
|
| 1974 |
Buenker RJ, Peyerimhoff SD. Molecular geometry and the Mulliken-Walsh molecular orbital model. Ab initio study Chemical Reviews. 74: 127-188. DOI: 10.1021/Cr60288A002 |
0.329 |
|
| 1974 |
Fischbach U, Buenker RJ, Peyerimhoff SD. Non-empirical calculations on the rydberg states of ethylene Chemical Physics. 5: 265-276. DOI: 10.1016/0009-2614(74)90277-2 |
0.461 |
|
| 1974 |
Fischback U, Buenker R, Peyerimhoff S. Non-empirical calculations on the Rydberg states of ethylene Chemical Physics Letters. 27: iii. DOI: 10.1016/0009-2614(74)90277-2 |
0.355 |
|
| 1974 |
Vasudevan K, Peyerimhoff S, Buenker R. Ab initio study of the HN2+ molecule ion and its dissociation products in ground and excited states Chemical Physics Letters. 27: i. DOI: 10.1016/0009-2614(74)90269-3 |
0.394 |
|
| 1974 |
Buenker RJ, Peyerimhoff SD. Calculations on the electronic spectrum of water Chemical Physics Letters. 29: 253-259. DOI: 10.1016/0009-2614(74)85027-X |
0.495 |
|
| 1974 |
Shih S, Buenker RJ, Peyerimhoff SD. Theoretical investigation of the cyclic conformer of ozone Chemical Physics Letters. 28: 463-470. DOI: 10.1016/0009-2614(74)80080-1 |
0.384 |
|
| 1974 |
Buenker RJ, Peyerimhoff SD. Individualized configuration selection in CI calculations with subsequent energy extrapolation Theoretica Chimica Acta. 35: 33-58. DOI: 10.1007/Bf02394557 |
0.464 |
|
| 1974 |
MERLET P, PEYERIMHOFF SD, BUENKER RJ, SHIH S. ChemInform Abstract: AB INITIO SCF AND CI STUDY OF THE ELECTROCYCLIC TRANSFORMATIONS OF CYCLOPROPYL AND ALLYL SYSTEMS Chemischer Informationsdienst. 5. DOI: 10.1002/Chin.197417177 |
0.338 |
|
| 1973 |
MERLET P, PEYERIMHOFF SD, BUENKER RJ. ChemInform Abstract: AB-INITIO-UNTERSUCHUNG DER WASSERSTOFFBINDUNG IN (H3N-H...NH3)(+) Chemischer Informationsdienst. 4: no-no. DOI: 10.1002/Chin.197307001 |
0.311 |
|
| 1972 |
Shih S, Buenker RJ, Peyerimhoff SD, Michejda CJ. Nonempirical calculations of the reaction surface for the addition of the amino radical to ethylene Journal of the American Chemical Society. 94: 7620-7627. DOI: 10.1021/Ja00777A002 |
0.314 |
|
| 1972 |
Shih S, Buenker RJ, Peyerimhoff SD. Non-empirical calculations on the electronic spectrum of butadiene Chemical Physics Letters. 16: 244-251. DOI: 10.1016/0009-2614(72)80264-1 |
0.36 |
|
| 1972 |
Peyerimhoff SD, Buenker RJ. Vibrational analysis of the electronic spectrum of ethylene based onab initio SCF-CI calculations Theoretica Chimica Acta. 27: 243-264. DOI: 10.1007/Bf01046368 |
0.515 |
|
| 1971 |
Buenker RJ, Peyerimhoff SD, Kammer WE. Combined SCF and CI Calculations for the Low‐Lying Rydberg and Valence Excited States of Ethylene The Journal of Chemical Physics. 55: 814-827. DOI: 10.1063/1.1676148 |
0.527 |
|
| 1971 |
Buenker RJ, Peyerimhoff SD, Hsu K. Analysis of qualitative theories for electrocyclic transformations based on the results of ab initio self-consistent-field and configuration-interaction calculations Journal of the American Chemical Society. 93: 5005-5013. DOI: 10.1021/Ja00749A004 |
0.334 |
|
| 1971 |
BUENKER RJ, PEYERIMHOFF SD, HSU K. ChemInform Abstract: ANALYSE QUALITATIVER THEORIEN FUER ELEKTROCYCLISCHE UMWANDLUNGEN ANHAND DER ERGEBNISSE VON AB-INITIO-SCF- UND -CI-BERECHNUNGEN Chemischer Informationsdienst. Organische Chemie. 2. DOI: 10.1002/Chin.197151194 |
0.383 |
|
| 1971 |
HSU K, BUENKER RJ, PEYERIMHOFF SD. ChemInform Abstract: THEORETISCHE BESTIMMUNG DES REAKTIONSWEGES BEI DER PROTOTYPEN, ELEKTROCYCLISCHEN UMWANDLUNG CYCLOBUTEN -CIS-BUTADIEN, THERMOCHEMISCHER PROZESS Chemischer Informationsdienst. Organische Chemie. 2: no-no. DOI: 10.1002/Chin.197129146 |
0.304 |
|
| 1970 |
Buenker RJ, Peyerimhoff SD. Combined SCF and CI Method for the Calculation of Electronically Excited States of Molecules: Potential Curves for the Low‐Lying States of Formaldehyde The Journal of Chemical Physics. 53: 1368-1384. DOI: 10.1063/1.1674182 |
0.544 |
|
| 1969 |
Peyerimhoff SD, Buenker RJ. Study of the Geometry and Spectra of the Allylic Systems byAb InitioMethods The Journal of Chemical Physics. 51: 2528-2537. DOI: 10.1063/1.1672375 |
0.458 |
|
| 1969 |
Peyerimhoff SD, Buenker RJ. Theoretical Comparison of Formic Acid and the Formate Ion The Journal of Chemical Physics. 50: 1846-1861. DOI: 10.1063/1.1671281 |
0.378 |
|
| 1969 |
Buenker RJ, Peyerimhoff SD. Theoretical comparison of tetrahedrane and cyclobutadiene by Ab initio techniques Journal of the American Chemical Society. 91: 4342-4346. DOI: 10.1021/Ja01044A003 |
0.327 |
|
| 1969 |
Buenker RJ, Peyerimhoff SD. Theoretical study of the geometry, reactivity, and spectrum of cyclopropane The Journal of Physical Chemistry. 73: 1299-1313. DOI: 10.1021/J100725A022 |
0.34 |
|
| 1969 |
Buenker R, Peyerimhoff S. Ab initio SCF calculations for azulene and naphthalene Chemical Physics Letters. 3: 37-42. DOI: 10.1016/0009-2614(69)80014-X |
0.499 |
|
| 1969 |
Peyerimhoff SD, Buenker RJ. Theoretical study of cyclopropene and its C3H4 isomers Theoretica Chimica Acta. 14: 305-318. DOI: 10.1007/Bf00527112 |
0.498 |
|
| 1968 |
Peyerimhoff SD, Buenker RJ. Theoretical Study of the Geometry and Spectrum of Nitrous Oxide The Journal of Chemical Physics. 49: 2473-2487. DOI: 10.1063/1.1670443 |
0.429 |
|
| 1968 |
Peyerimhoff SD, Buenker RJ. Further Study of Umbrella vs Bridged Geometries: SCF–MO and CI Calculations for C2H6++ and Ammonia Borane The Journal of Chemical Physics. 49: 312-325. DOI: 10.1063/1.1669825 |
0.439 |
|
| 1968 |
Buenker RJ, Peyerimhoff SD. ab initio Study on the Stability and Geometry of Cyclobutadiene The Journal of Chemical Physics. 48: 354-373. DOI: 10.1063/1.1667929 |
0.494 |
|
| 1968 |
Buenker RJ, Peyerimhoff SD. CI method for the study of general molecular potentials Theoretica Chimica Acta. 12: 183-199. DOI: 10.1007/Bf00528266 |
0.4 |
|
| 1967 |
Buenker RJ, Peyerimhoff SD, Whitten JL. Theoretical Analysis of the Effects of Hydrogenation in Hydrocarbons: Accurate SCF MO Wavefunctions for C2H2, C2H4, and C2H6 The Journal of Chemical Physics. 46: 2029-2039. DOI: 10.1063/1.1840998 |
0.39 |
|
| 1967 |
Peyerimhoff SD, Buenker RJ, Whitten JL. Study of Linear Stretch in Polyatomic Molecules: Accurate SCF MO Wavefunctions for CO2 and BeF2 The Journal of Chemical Physics. 46: 1707-1716. DOI: 10.1063/1.1840925 |
0.374 |
|
| 1967 |
Peyerimhoff SD, Buenker RJ. Geometry of Ozone and Azide Ion in Ground and Certain Excited States The Journal of Chemical Physics. 47: 1953-1966. DOI: 10.1063/1.1712223 |
0.479 |
|
| 1967 |
Peyerimhoff SD. Relationships between AB2 and HnAB2 Molecular Spectra and Geometry: Accurate SCF MO and CI Calculations for Various States of HCOO− The Journal of Chemical Physics. 47: 349-359. DOI: 10.1063/1.1711898 |
0.529 |
|
| 1967 |
Peyerimhoff SD, Buenker RJ. Ab initio study of the molecular geometry and properties of nitrosyl fluoride Theoretica Chimica Acta. 9: 103-115. DOI: 10.1007/Bf00529944 |
0.44 |
|
| 1966 |
Buenker RJ, Peyerimhoff SD, Allen LC, Whitten JL. Geometry of Molecules. II. Diborane and Ethane The Journal of Chemical Physics. 45: 2835-2847. DOI: 10.1063/1.1728036 |
0.385 |
|
| 1966 |
Peyerimhoff SD, Buenker RJ, Allen LC. Geometry of Molecules. I. Wavefunctions for Some Six‐ and Eight‐Electron Polyhydrides The Journal of Chemical Physics. 45: 734-749. DOI: 10.1063/1.1727634 |
0.362 |
|
| 1966 |
Buenker RJ, Peyerimhoff SD. Geometry of Molecules. III. F2O, Li2O, FOH, LiOH The Journal of Chemical Physics. 45: 3682-3700. DOI: 10.1063/1.1727388 |
0.391 |
|
| 1965 |
Peyerimhoff S. Hartree—Fock—Roothaan Wavefunctions, Potential Curves, and Charge‐Density Contours for the HeH+(X1Σ+) and NeH+(X1Σ+) Molecule Ions Journal of Chemical Physics. 43: 998-1010. DOI: 10.1063/1.1696884 |
0.402 |
|
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