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Robert J. Le Roy, PhD - Publications

Affiliations: 
Chemistry University of Waterloo, Waterloo, ON, Canada 
Area:
Potentiology, diatomics, spectroscopy
Website:
http://leroy.uwaterloo.ca/
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47 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
2019 Ibrahim A, Wang L, Halverson T, Le Roy RJ, Roy PN. Equation of state and first principles prediction of the vibrational matrix shift of solid parahydrogen. The Journal of Chemical Physics. 151: 244501. PMID 31893865 DOI: 10.1063/1.5131329  0.333
2015 Schmidt M, Fernández JM, Faruk NF, Nooijen M, Le Roy RJ, Morilla JH, Tejeda G, Montero S, Roy PN. Raman Vibrational Shifts of Small Clusters of Hydrogen Isotopologues. The Journal of Physical Chemistry. A. PMID 26517305 DOI: 10.1021/Acs.Jpca.5B08852  0.304
2015 Walji SD, Sentjens KM, Le Roy RJ. Dissociation energies and potential energy functions for the ground X (1)Σ(+) and "avoided-crossing" A (1)Σ(+) states of NaH. The Journal of Chemical Physics. 142: 044305. PMID 25637985 DOI: 10.1063/1.4906086  0.385
2014 Faruk N, Schmidt M, Li H, Le Roy RJ, Roy PN. First-principles prediction of the Raman shifts in parahydrogen clusters. The Journal of Chemical Physics. 141: 014310. PMID 25005292 DOI: 10.1063/1.4885275  0.476
2013 Li H, Zhang XL, Le Roy RJ, Roy PN. Analytic Morse/long-range potential energy surfaces and predicted infrared spectra for CO-H2 dimer and frequency shifts of CO in (para-H2)N N = 1-20 clusters. The Journal of Chemical Physics. 139: 164315. PMID 24182037 DOI: 10.1063/1.4826595  0.455
2013 Henderson RD, Shayesteh A, Tao J, Haugen CC, Bernath PF, Le Roy RJ. Accurate analytic potential and Born-Oppenheimer breakdown functions for MgH and MgD from a direct-potential-fit data analysis. The Journal of Physical Chemistry. A. 117: 13373-87. PMID 24093511 DOI: 10.1021/Jp406680R  0.378
2013 Wang L, Xie D, Le Roy RJ, Roy PN. A new six-dimensional potential energy surface for H2-N2O and its adiabatic-hindered-rotor treatment. The Journal of Chemical Physics. 139: 034312. PMID 23883032 DOI: 10.1063/1.4813527  0.599
2013 Tritzant-Martinez Y, Zeng T, Broom A, Meiering E, Le Roy RJ, Roy PN. On the analytical representation of free energy profiles with a Morse/long-range model: application to the water dimer. The Journal of Chemical Physics. 138: 234103. PMID 23802947 DOI: 10.1063/1.4810006  0.334
2013 Li G, Gordon IE, Le Roy RJ, Hajigeorgiou PG, Coxon JA, Bernath PF, Rothman LS. Reference spectroscopic data for hydrogen halides. Part I: Construction and validation of the ro-vibrational dipole moment functions Journal of Quantitative Spectroscopy and Radiative Transfer. 121: 78-90. DOI: 10.1016/J.Jqsrt.2013.02.005  0.318
2012 Wang L, Xie D, Le Roy RJ, Roy PN. A new four-dimensional ab initio potential energy surface for N2O-He and vibrational band origin shifts for the N2O-He(N) clusters with N = 1-40. The Journal of Chemical Physics. 137: 104311. PMID 22979863 DOI: 10.1063/1.4749248  0.6
2011 Le Roy RJ, Haugen CC, Tao J, Li H. Long-range damping functions improve the short-range behaviour of 'MLR' potential energy functions Molecular Physics. 109: 435-446. DOI: 10.1080/00268976.2010.527304  0.353
2011 Dattani NS, Le Roy RJ. A DPF data analysis yields accurate analytic potentials for Li 2(a 3Σ u + and Li 2(1 3Σ g + that incorporate 3-state mixing near the 1 3Σ g + state asymptote Journal of Molecular Spectroscopy. 268: 199-210. DOI: 10.1016/j.jms.2011.03.030  0.595
2011 Wang L, Xie D, Guo H, Li H, Le Roy RJ, Roy PN. Superfluid response of 4HeN-N2O clusters probed by path integral Monte Carlo simulations Journal of Molecular Spectroscopy. 267: 136-143. DOI: 10.1016/J.Jms.2011.03.007  0.523
2010 Li H, Roy PN, Le Roy RJ. An "adiabatic-hindered-rotor" treatment allows para-H(2) to be treated as if it were spherical. The Journal of Chemical Physics. 133: 104305. PMID 20849170 DOI: 10.1063/1.3476465  0.321
2010 Li H, Roy PN, Le Roy RJ. Analytic Morse/long-range potential energy surfaces and predicted infrared spectra for CO2-H2. The Journal of Chemical Physics. 132: 214309. PMID 20528024 DOI: 10.1063/1.3428619  0.443
2010 Li H, Liu Y, Jäger W, Le Roy RJ, Roy PN. Theoretical study of the microwave spectrum of isotopologues of OCS-(He)2 Canadian Journal of Chemistry. 88: 1146-1153. DOI: 10.1139/V10-116  0.388
2010 Piticco L, Merkt F, Cholewinski AA, McCourt FRW, Le Roy RJ. Rovibrational structure and potential energy function of the X0+ ground electronic state of ArXe Journal of Molecular Spectroscopy. 264: 83-93. DOI: 10.1016/J.Jms.2010.08.007  0.33
2009 Le Roy RJ, Dattani NS, Coxon JA, Ross AJ, Crozet P, Linton C. Accurate analytic potentials for Li(2)(X (1)Sigma(g) (+)) and Li(2)(A (1)Sigma(u) (+)) from 2 to 90 A, and the radiative lifetime of Li(2p). The Journal of Chemical Physics. 131: 204309. PMID 19947682 DOI: 10.1063/1.3264688  0.627
2009 Li H, Le Roy RJ, McCourt FR. Predicted bound states and microwave spectrum of N2-He van der Waals complexes. The Journal of Chemical Physics. 130: 244503. PMID 19566162 DOI: 10.1063/1.3157776  0.629
2009 Li H, Blinov N, Roy PN, Le Roy RJ. Path-integral Monte Carlo simulation of nu3 vibrational shifts for CO2 in (He)n clusters critically tests the He-CO2 potential energy surface. The Journal of Chemical Physics. 130: 144305. PMID 19368443 DOI: 10.1063/1.3109897  0.377
2008 Li H, Hirano T, Amano T, Le Roy RJ. Pathways and reduced-dimension five-dimensional potential energy surface for the reactions H3+ + CO-->H2+HCO+ and H3+ + CO-->H2+HOC+. The Journal of Chemical Physics. 129: 244306. PMID 19123506 DOI: 10.1063/1.3041494  0.384
2008 Li H, Le Roy RJ. Analytic three-dimensional 'MLR' potential energy surface for CO(2)-He, and its predicted microwave and infrared spectra. Physical Chemistry Chemical Physics : Pccp. 10: 4128-37. PMID 18612516 DOI: 10.1039/B800718G  0.477
2007 Shayesteh A, Henderson RD, Le Roy RJ, Bernath PF. Ground state potential energy curve and dissociation energy of MgH. The Journal of Physical Chemistry. A. 111: 12495-505. PMID 18020428 DOI: 10.1021/Jp075704A  0.396
2007 Li H, Le Roy RJ. Quadrupole moment function and absolute infrared quadrupolar intensities for N2. The Journal of Chemical Physics. 126: 224301. PMID 17581048 DOI: 10.1063/1.2739524  0.414
2007 Li H, Le Roy RJ. Spectroscopic properties of MgH2, MgD2, and MgHD calculated from a new ab initio potential energy surface. The Journal of Physical Chemistry. A. 111: 6248-55. PMID 17580839 DOI: 10.1021/Jp072510M  0.469
2007 Salami H, Ross AJ, Crozet P, Jastrzebski W, Kowalczyk P, Le Roy RJ. A full analytic potential energy curve for the a 3 Sigma+ state of KLi from a limited vibrational data set. The Journal of Chemical Physics. 126: 194313. PMID 17523810 DOI: 10.1063/1.2734973  0.336
2006 Le Roy RJ, Huang Y, Jary C. An accurate analytic potential function for ground-state N2 from a direct-potential-fit analysis of spectroscopic data. The Journal of Chemical Physics. 125: 164310. PMID 17092076 DOI: 10.1063/1.2354502  0.348
2006 Li H, Le Roy RJ. An accurate ab initio potential energy surface and calculated spectroscopic constants for BeH2, BeD2, and BeHD. The Journal of Chemical Physics. 125: 44307. PMID 16942142 DOI: 10.1063/1.2212933  0.482
2006 Shayesteh A, Le Roy RJ, Varberg TD, Bernath PF. Multi-isotopologue analyses of new vibration-rotation and pure rotation spectra of ZnH and CdH Journal of Molecular Spectroscopy. 237: 87-96. DOI: 10.1016/J.Jms.2006.03.004  0.31
2005 Le Roy RJ, Appadoo DR, Anderson K, Shayesteh A, Gordon IE, Bernath PF. Direct-potential-fit analysis of new infrared and UV/visible A 1Sigma+-X 1Sigma+ emission spectra of AgH and AgD. The Journal of Chemical Physics. 123: 204304. PMID 16351253 DOI: 10.1063/1.2064947  0.309
2005 Wei H, Le Roy RJ, Wheatley R, Meath WJ. A reliable new three-dimensional potential energy surface for H(2)-Kr. The Journal of Chemical Physics. 122: 84321. PMID 15836053 DOI: 10.1063/1.1850462  0.398
2004 Camden JP, Bechtel HA, Brown DJA, Pomerantz AE, Zare RN, Le Roy RJ. Probing excited electronic states using vibrationally mediated photolysis: Application to hydrogen iodide Journal of Physical Chemistry A. 108: 7806-7813. DOI: 10.1021/Jp049051Z  0.323
2003 Huang Y, Le Roy RJ. Potential energy, doubling and Born-Oppenheimer breakdown functions for the B1πu "barrier" state of Li2 Journal of Chemical Physics. 119: 7398-7416. DOI: 10.1063/1.1607313  0.324
2003 Skelton RH, Li H, Boone CD, Le Roy RJ, Bernath PF, Focsa C, Pinchemel B. Fourier transform spectroscopy of chemiluminescence from the A′1Π-X1Σ+ system of SrO Journal of Molecular Spectroscopy. 219: 1-12. DOI: 10.1016/S0022-2852(03)00006-7  0.306
2002 Le Roy RJ, Kraemer GT, Manzhos S. 1 potential, 2 potentials, 3 potentials-4: Untangling the UV photodissociation spectra of HI and DI Journal of Chemical Physics. 117: 9353-9369. DOI: 10.1063/1.1513303  0.358
2002 Waldron L, Liu WK, Le Roy RJ. Collisional broadening and shifting of Raman lines, and the potential energy surface for H2-Ar Journal of Molecular Structure: Theochem. 591: 245-253. DOI: 10.1016/S0166-1280(02)00245-2  0.401
2000 Wang F, McCourt FRW, Le Roy RJ. Dipole moment surfaces and the mid- and far-IR spectra of N2-Ar Journal of Chemical Physics. 113: 98-106. DOI: 10.1063/1.481778  0.444
1996 Thachuk M, Chuaqui CE, Le Roy RJ. Linewidths and shifts of very low temperature CO in He: A challenge for theory or experiment? Journal of Chemical Physics. 105: 4005-4014. DOI: 10.1063/1.472274  0.65
1996 Bissonnette C, Chuaqui CE, Crowell KG, Le Roy RJ, Wheatley RJ, Meath WJ. A reliable new potential energy surface for H2-Ar Journal of Chemical Physics. 105: 2639-2653. DOI: 10.1063/1.472127  0.685
1994 Chuaqui CE, Le Roy RJ, McKellar ARW. Infrared spectrum and potential energy surface of He-CO The Journal of Chemical Physics. 101: 39-61. DOI: 10.1063/1.468147  0.69
1992 Slee T, Le Roy RJ, Chuaqui CE. Calculated rovibrational energy levels and infrared spectrum of he–c2h2 Molecular Physics. 77: 111-134. DOI: 10.1080/00268979200102341  0.697
1986 Le Roy RJ, Hutson JM. Improved potential energy surfaces for the interaction of H2 with Ar, Kr, and Xe The Journal of Chemical Physics. 86: 837-853.  0.305
1982 Le Roy RJ, Corey GC, Hutson JM. Predissociation of weak-anisotropy Van der Waals molecules: Theory, approximations and practical predictions Faraday Discussions of the Chemical Society. 73: 339-355. DOI: 10.1039/Dc9827300339  0.561
1976 Le Roy RJ. Determining potential energy constants for atom- and molecule-surface interactions Surface Science. 59: 541-553. DOI: 10.1016/0039-6028(76)90033-9  0.303
1974 Le Roy RJ, Klein ML, McGee IJ. On the dissociation energy and interaction potential of ground-state Ne2 Molecular Physics. 28: 587-591.  0.312
1971 Le Roy RJ, Bernstein RB. Shape resonances and rotationally predissociating levels: The atomic collision time-delay functions and quasibound level properties of H 2(X 1∑g +) The Journal of Chemical Physics. 54: 5114-5126. DOI: 10.1063/1.1674805  0.521
1971 Le Roy RJ, Bernstein RB. Dissociation energies and long-range potentials of diatomic molecules from vibrational spacings: The halogens Journal of Molecular Spectroscopy. 37: 109-130. DOI: 10.1016/0022-2852(71)90046-4  0.531
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