Sigrid Doris Peyerimhoff, Prof. em. Dr. Dr. h.c. - Publications

Affiliations: 
1972- Institute for Physical and Theoretical Chemistry Rheinische Friedrich-Wilhelms-Universität Bonn, Bonn, Nordrhein-Westfalen, Germany 
Area:
Theoretical Chemistry
Website:
https://www.chemie.uni-bonn.de/pctc/mulliken-center/peyerimhoff

57 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
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  1
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  1
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  0.4
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
1998 Mo Y, Peyerimhoff SD. Theoretical analysis of electronic delocalization Journal of Chemical Physics. 109: 1687-1697. DOI: 10.1063/1.476742  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
1988 Banichevich A, Peyerimhoff SD, Van Hemert MC, Fournier PG. Potential curves and predissociation rates for the species HCl2+ and DCl2+ Chemical Physics. 121: 351-359. DOI: 10.1016/0301-0104(88)87240-9  1
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  1
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  1
1987 Fournier PG, Mousselmal M, Peyerimhoff SD, Banichevich A, Adam MY, Morgan TJ. Theoretical and experimental studies of the doubly charged ion HCl2+ Physical Review. A. 36: 2594-2602. PMID 9899165  0.76
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  1
1987 Vögtle F, Saitmacher K, Peyerimhoff S, Hippe D, Puff H, Büllesbach P. Biphenylenes with Strongly Distorted Trapezoidal Four‐Membered Ring Angewandte Chemie International Edition in English. 26: 470-471. DOI: 10.1002/Anie.198704701  1
1986 Van Hemert MC, Dohmann H, Peyerimhoff SD. Theoretical study of radiative and predissociative processes in ArH and ArD Chemical Physics. 110: 55-66. DOI: 10.1016/0301-0104(86)85144-8  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
1971 Buenker RJ, Peyerimhoff SD, Hsu HL. A new interpretation for the structure of the VN bands of ethylene Chemical Physics Letters. 11: 65-70. DOI: 10.1016/0009-2614(71)80533-X  1
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