• A New Empirical Potential Energy Function for Ar₂
  Philip T. Myatt, Ashok K. Dham, Pragna Chandrasekhar, Frederick R. W. McCourt and Robert. J. Le Roy, Molecular Physics 116, 1598-1623 (2018).


• Constructing high-accuracy intermolecular potential energy surface with multi-dimension Morse/long-range model
  Yu Zhai, Hui Li and Robert. J. Le Roy, Molecular Physics 116, 843-853 (2018).


• Vibrational energies and full analytic potential energy functions of PbI and InI from pure microwave data
  Ji Ho Yoo Hansjochen Köcker, John C. Mullaney, Susanna L. Stephens, Corey J. Evans, Nicholas R. Walker and Robert. J. Le Roy, Journal of Molecular Spectroscopy 330, 80-88 (2016).


• betaFIT: A computer program to fit pointwise potentials to selected analytic functions
  R.J. Le Roy, Journal of Quantitative Spectroscopy and Radiative Transfer 186, 179-196 (2016).


• dParFit: A computer program to fit diatomic molecules spectral data to parameterized level energy expressions
  R.J. Le Roy, Journal of Quantitative Spectroscopy and Radiative Transfer 186, 197-209 (2016).


• dPotFit: A computer program to fit diatomic molecules pectral data to potential energy functions
  R.J. Le Roy, Journal of Quantitative Spectroscopy and Radiative Transfer 186, 179-196 (2016).


• LEVEL: A computer program for solving the radial Schrödinger equation for bound and quasibound levels
  R.J. Le Roy, Journal of Quantitative Spectroscopy and Radiative Transfer 186, 167-178 (2016).


• RKR1 - A Computer Program implementing the first-order RKR method for determining diatomic molecule potential energy functions
  R.J. Le Roy, Journal of Quantitative Spectroscopy and Radiative Transfer 186, 158-166 (2016).


• Full empirical potential curves for the X ¹Σ⁺ and A ¹Π states of CH⁺ from a direct-potential-fit analysis
  Y.-S. Cho and R.J. Le Roy, Journal of Chemical Physics 144, 024311/1-12 (2016).


• Raman Vibrational Shifts of Small Clusters of Hydrogen Isotopologues
  M. Schmidt, J.M. Fernández, N. Faruk, M. Nooijen, R.J. Le Roy, J. H. Morilla, G. Tejedai, S. Montero and P.-N. Roy, Journal of Physical Chemistry A 119, 12551-12561 2015).


• Dissociation Energies and Potential Energy Functions for the Ground X ¹Σ⁺ and 'Avoided-Crossing' A ¹Σ⁺ States of NaH
  S.-D. Walji, K.M. Sentjens and R.J. Le Roy, Journal of Chemical Physics 142, 044305/1-11 (2015).


• First-principles prediction of the Raman shifts in parahydrogen clusters
  N. Faruk, M. Schmidt, Hui Li, R.J. Le Roy, and P.-N. Roy, Journal of Chemical Physics 141, 014310/1-7 (2014).


• Microwave and infrared spectra of CO-(pH₂)₂, CO-(pH₂)₂ and mixed CO-pH₂-He trimers
  X.-L. Zhang, Hui Li, R.J. Le Roy, and P.-N. Roy, Theoretical Chemistry Accounts 133, 1568/1-13 (2014).


• Direct Potential Fit Analyses Yield Improved Empirical Potentials for the Ground X ¹Σ_g⁺ state of Be₂
  V.V. Meshkov, A.V. Stolyarov, M.C. Heaven, C. Haugen, R.J. Le Roy, Journal of Chemical Physics 140, 064315/1-8 (2014).


• Accurate Analytic Potential and Born-Oppenheimer Breakdown Functions for MgH and MgD from a Direct-Potential-Fit Data Analysis
  R.D.E. Henderson, A. Shayesteh, J. Tao, C.C. Haugen, P.F. Bernath and R.J. Le Roy Journal of Physical Chemistry A 117, 133373-133387 (2013).


• The HITRAN 2012 Molecular Spectroscopic Database
  L.S. Rothman, I.E. Gordon, ... , R.J. Le Roy, and 45 others, Journal of Quantitative Spectroscopy and Radiative Transfer 130, 4-50 (2013).


• Reference Spectroscopic Data for Hydrogen Halides. Part I: Construction and Validation of the Ro-Vibrational Dipole Moment Functions
  G. Li, I.E. Gordon, R.J. Le Roy, P.G. Hajigeorgiou, J.A. Coxon, P.F. Bernath and L.S. Rothman, Journal of Quantitative Spectroscopy and Radiative Transfer 121, 78-90 (2013).


• Direct-Potential-Fit Analysis for the A ³Π_1u- X ¹Σ_g⁺ System of Br₂
  T. Yukiya, N. Nishimiya, Y. Samajima, K. Yamaguchi, M. Suzuki, C.D. Boone, I. Ozier and R.J. Le Roy, Journal of Molecular Spectroscopy 283, 32-43 (2013).


• 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
  H. Li, X.-.L. Zhang, R. J. Le Roy, and P.-N. Roy, Journal of Chemical Physics 139, 164315/1-15 (2013).


• A new six-dimensional potential energy surface for H₂-N₂O and its adiabatic-hindered-rotor treatment
  L. Wang, D. Xie, R. J. Le Roy, and P.-N. Roy, Journal of Chemical Physics 139, 034312/1-10 (2013).


• On the analytical representation of free energy profiles with a Morse/Long-Range model: Application to the water dimer
  Y. Tritzant-Martinez, T. Zeng, A. Broom, E. Meiering, R. J. Le Roy, and P.-N. Roy, Journal of Chemical Physics 138, 234203/1-12 (2013).


• A new four-dimensional it ab initio potential energy surface for N₂O-He and vibrational band origin shifts for the N₂O-He_N clusters with N= 1-40
  L. Wang, D. Xie, R. J. Le Roy, and P.-N. Roy, Journal of Chemical Physics 137, 104311/1-7 (2012).


• Persistent Molecular Superfliud Response in Doped Para-Hydrogen Clusters,
  P. L. Raston, W. Jaeger, H. Li, R. J. Le Roy and P.-N. Roy, Physical Review Letters 108, 253401/1-5 (2012).


• Rapid, accurate calculation of the s-wave scattering length
  V. V. Meshkov, A. V. Stolyarov and R. J. Le Roy, Journal of Chemical Physics A 135, 154108/1-11 (2011).


• "Adiabatic-hindered-rotor" treatment of the parahydrogen-water complex
  T. Zeng, H. Li, R. J. Le Roy, and P.-N. Roy, Journal of Chemical Physics 135, 094304/1-15 (2011).


• A DPF Data Analysis Yields Acurate Analytic Potentials for Li₂(a ³Sigma_u⁺) and Li₂(1 ³Sigma_g⁺) That Incorporate 3-State Mixing Near the 1 ³Sigma_g⁺)-state Asymptote
  N. Dattani and R.J. Le Roy, Journal of Molecular Spectroscopy 267, 199-210, (2011).


• Theoretical and Experimental Study of Weakly Bound CO₂-(pH₂)₂ Trimers
  H. Li, A.R.W. McKellar, R.J. Le Roy and P.-N. Roy, Journal of Physical Chemistry A 115, 7327-7337, (2011).


• Superfluid Response of ⁴He_N-N₂O Clusters Probed by Path-Integral Monte Carlo Simulations
  L. Wang, D. Xie, H. Guo, H. Li, R.J. Le Roy and P.-N. Roy, Journal of Molecular Spectroscopy 267, 136-143, (2011).


• Long-Range Damping Functions Improve the Short-Range Behaviour of `MLR' Potential Energy Functions
  R.J. Le Roy, C.C. Haugen, J. Tao and H. Li, Molecular Physics 109, 435-446, (2011).


• Determining Equilibrium Structures and Potential Energy Functions for Diatomic Molecules
  R.J. Le Roy, Chapter 6 (pp. 159-203) of Equilibrium Structures of Molecules , J. Demaison and A. G. Csaszar editors, Taylor & Francis, London (2011).


• Theoretical Study of the Microwave Spectrum of Isotopologues of OCS-(He)₂
  H. Li, Y. Liu, W. Jaeger, R.. Le Roy and P.-N. Roy, Canadian Journal of Chemistry 88, 1146-1153, (2010).


• Rovibrational Structure and Potential Energy Function of the X0⁺ Ground Electronic State of ArXe
  L. Piticco, F. Merkt, A.A. Cholewinski, F.R.W. McCourt and R.J. Le Roy, Journal of Molecular Spectroscopy 264, 83-93, (2010).


• A Molecular Superfluid: Nonclassical Rotations in Doped para-Hydrogen Clusters
  H. Li, R.J. Le Roy, P.-N. Roy and A.R.W. McKellar, Physical Review Letters 105, 133401/1-4 (2010).


• An "Adiabatic-Hindered-Rotor" Treatment Allows para-H₂ to be Treated as if it were Spherical
  H. Li, P.-N. Roy and R.J. Le Roy, Journal of Chemical Physics 133, 104305/1-9 (2010).


• Analytic Morse/Long-Range Potential Energy Surfaces and Predicted Infrared Spectra for CO₂-H₂
  H. Li, P.-N. Roy and R.J. Le Roy, Journal of Chemical Physics 132, 214309/1-14 (2010).


• Accurate Analytic Potentials for Li₂(X ¹Sigma_g⁺) and Li₂(A ¹Sigma_u⁺) from 2 to 90 Angst, and the Radiative Lifetime of Li(2p)
  R.J. Le Roy, N.S. Dattani, J.A. Coxon, A.J. Ross, P. Crozet and C. Linton, Journal of Chemical Physics 131, 204309/1-17 (2009).


• Bound States and Microwave Spectrum of N₂-He Van der Waals Complexes
  H. Li, R.J. Le Roy and F.R.W. McCourt, Journal of Chemical Physics 130, 244503/1-7 (2009).


• Path-Integral Monte Carlo Simulation of nu₃ Vibrational Shifts for CO₂ in (He)_n Clusters Critically Tests the He-CO₂ Potential Energy Surface
  H. Li, N. Blinov, P-N. Roy and R.J. Le Roy, Journal of Chemical Physics 130, 144305/1-11 (2009).


• Pathways and Reduced-Dimension Five-Dimensional Potential Energy Surface for the Reactions H₃⁺ + CO --> H₂ + HCO⁺ and H₃⁺ + CO --> H₂ + HOC⁺
  H. Li, T. Hirano, T. Amano and R.J. Le Roy, Journal of Chemical Physics 129, 244306/1-8 (2008).


• Adaptive Analytic Mapping Procedure for Efficiently Solving the Radial Schroedinger Equation
  V.V. Meshkov, A.V. Stolyarov and R.J. Le Roy, Physical Review A 78, 0525101/11 (2008).


• Analytic Three-Dimensional 'MLR' Potential Energy Surface for CO₂-He, and its Predicted Microwave and Infrared Spectra
  H. Li and R.J. Le Roy, Physical Chemistry Chemical Physics 10, 4128-4137 (2008).


• Ground State Potential Energy Curve and Dissociation Energy of MgH
  A. Shayesteh, R.D.E. Henderson, R.J. Le Roy and P.F. Bernath, Journal of Physical Chemistry A 111, 12495-12505 (2007).


• Spectroscopic Properties of MgH₂, MgD₂ and MgHD Calculated from a New ab initio Potential Energy Surface
  H. Li and R.J. Le Roy, Journal of Physical Chemistry A 111, 6248-6255 (2007).


• The Quadrupole Moment Function and Absolute Infrared Quadrupolar Intensities for N₂
  H. Li and R.J. Le Roy, Journal of Chemical Physics 126, 224301/1-9 (2007).


• A Full Analytic Potential Energy Curve for the a 3Sigma+ State of KLi from a limited vibrational data set
  H. Salami, A.J. Ross, P. Crozet, W. Jastrzebski, P. Kowalczyk and R.J. Le Roy, Journal of Chemical Physics 126, 194313/1-9 (2007).


• A New Potential Function Form Incorporating Extended Long-Range Behaviour: Application to Ground-State Ca₂
  R.J. Le Roy and R.D.E. Henderson Molecular Physics 105, 663-677 (2007),


• An accurate analytic potential function for ground-state N₂ from a direct-potential-fit analysis of spectroscopic data
  R.J. Le Roy, Y. Huang, and C. Jary, Journal of Chemical Physics 125, 1643101-12 (2006).


• Orbital invariant single-reference coupled electron pair approximation with extensive renormalized triples correction
  M. Nooijen and R.J. Le Roy, Journal of Molecular Structure: THEOCHEM 768, 25-43 (2006).


• An accurate ab initio potential energy surface and calculated spectroscopic properties for BeH2, BeD2 and BeHD
  H. Li and R.J. Le Roy, Journal of Chemical Physics 125, 87-96 (2006).


• Resolution of a convegence problem in direct-potential-fit data analyses. Applications to GaH(X1Sigma+) and ArH+(X1Sigma+)
  M. Rey, V.G. Tyuterev, J.A. Coxon, and R.J. Le Roy, Journal of Molecular Spectroscopy 238, 260-263 (2006).


• Multi-isotopologue analyses of new vibration-rotation and pure rotation spectra of ZnH and CdH
  A. Shayesteh, R.J. Le Roy, T.D. Varberg, and P.F. Bernath, Journal of Molecular Spectroscopy 237, 87-96 (2006).


• Near infrared emission spectra of CoH and CoD
  I.E. Gordon, R.J. Le Roy, and P.F. Bernath, Journal of Molecular Spectroscopy 237, 11-18 (2006).


• On the X1Sigma+, A2Pi and C2Sigma+ states of BeH, BeD and BeT,
  R.J. Le Roy, D.R.T. Appadoo, R. Colin and P.F. Bernath, Journal of Molecular Spectroscopy 236, 178-188 (2006).


• Calculation of absolute scattering phase shifts,
  H. Wei and R.J. Le Roy, Molecular Physics 104, 147-150 (2006).


• Direct-potential-fit analysis of new infrared and visible A1Sigma+ - X1Sigma+ emission spectra of AgH and AgD,
  R.J. Le Roy, D.R.T. Appadoo, K. Anderson, A. Shayesteh, I.E. Gordon and P.F. Bernath, Journal of Chemical Physics 123, 204304:1-12 (2005).


• A reliable new three dimensional potential energy surface for H2-Kr
  H. Wei, R.J. Le Roy, R. Wheatley and W.J. Meath, Journal of Chemical Physics 122, 084321:1-18 (2005).


• Geometry of the CaOCH3 radical from isotope effects in the A 2E - X 2A1 transition
  P. Crozet, A.J. Ross, C. Linton, A.G. Adam, W.S. Hopkins and R.J. Le Roy, Journal of Molecular Spectroscopy 229, 224-230 (2005).


• Algebraic vs. Numerical Methods for Analysis of Diatomic Spectral Data: A Resolution of Discrepancies
  R.J. Le Roy, Journal of Molecular Spectroscopy 228, 92-104 (2004).


• Isotope effects and Born-Oppenheimer breakdown in excited singlet states of the lithium dimer
  A. Adbohi-Krou, F. Martin, A.J. Ross, C. Linton andd R.J. Le Roy, Journal of Chemical Physics 121, 6309-6316 (2004).


• Probing Excited Electronic States Using Vibrationally Mediated Photolysis: Application to Hydrogen Iodide,
  J.P. Camden, H.A. Bechtel, D.J. Ankeny Brown, A.E. Pomerantz, R.N. Zare and R.J. Le Roy, Journal of Physical Chemistry A 108, 7806-7813 (2004).


• Photo double ionization spectra of CO: comparison of theory with experiment
  J.H.D. Eland, M. Hochlaf, G.C. King, P.S. Kreynin, R.J. Le Roy, I.R. McNab and J.-M. Robb, Journal of Physics B: (Atomic, Molecular and Optical Physics) 37, 3197-3214 (2004).


• Fourier transform infrared emission spectra of MgH and MgD
  A. Shayesteh, D.R.T. Appadoo, I. Gordon, R.J. Le Roy and P.F. Bernath, Journal of Chemical Physics 120, 10002-10008 (2004).


• Potential Energy, Lambda Doubling and Born-Oppenheimer Breakdown Functions for the B ¹Π_u 'Barrier' State of Li₂
  Y. Huang and R.J. Le Roy, Journal of Chemical Physics 119, 7398-7416 (2003).
  


• Fourier transform spectroscopy of chemiluminescence from the A' ¹Π-X ¹Σ⁺ system of SrO
  R.H. Skelton, H. Li, C.D. Boone, R.J. Le Roy, P.F. Bernath, C. Focsa and B. Pinchemel, Journal of Molecular Spectroscopy 219, 1-12 (2003).


• Born-Oppenheimer breakdown in a Combined-Isotopomer Analysis of the A 1Sigmau+- X 1Sigmag+ System of Li2
  X. Wang, J. Magnes, A.M. Lyyra, A.J. Ross, F. Martin, P.M. Dove and R.J. Le Roy Journal of Chemical Physics 117, 9339-9346 (2002); Erratum, Journal of Chemical Physics 120, 3520 (2004).
  


• 1 Potential, 2 Potential, 3 Potential -- 4: Untangling the UV Photodissociation Spectra of HI and DI
  R.J. Le Roy, G.T. Kraemer and S. Manzhos, Journal of Chemical Physics 117, 9353-9369 (2002).
  


• Collisional broadening and shifting of Raman lines, and the potential energy surface for H₂-Ar
  L. Waldron, W.-K. Liu and R.J. Le Roy, Journal of Structure (Theochem) 591, 245-253 (2002).


• Representing Born-Oppenheimer Breakdown Radial Correction Functions for Diatomic Molecules
  R.J. Le Roy and Y. Huang, Journal of Molecular Structure (Theochem) 591, 175-187 (2002)
  


• Fourier Transform Spectroscopy of the A'1Pi-X1Sigma+ system of CaO
  C. Focsa, A. Pochet, B. Pinchemel, R.J. Le Roy and P.F. Bernath, Journal of Molecular Spectroscopy 203, 330-338 (2000).


• Direct Potential Fit Analysis of the X-State of Rb2: Nothing Else Will Do
  J.Y. Seto, R.J. Le Roy, J. Verges and C. Amiot, Journal of Chemical Physics 113, 3067-3076 (2000).
  


• Fourier transform spectroscopy of BaO: new ground-state constants from the A 1Sigma+-X1Sigma+ chemiluminescence
  H. Li, C. Focsa, B. Pinchemel, R.J. Le Roy and P.F. Bernath, Journal of Chemical Physics 113, 3026-3033 (2000).
  


• Dipole Moment Surfaces and the Mid- and Far-IR Spectra of N2-Ar
  F. Wang, F.R.W. McCourt and R.J. Le Roy, Journal of Chemical Physics 113, 98-106 (2000).
  


• A `Modified Lennard-Jones Oscillator' Model for Diatom Potential Energy Functions
  P. Hajigeorgiou and R.J. Le Roy, Journal of Chemical Physics 112, 3949-3957 (2000).
  


• Molecular constants and Rydberg-Klein-Rees (RKR) potential curve for the Na₂ 1³Σ_g^- state
  Y. Liu, J. Li, D. Chen, Li Li, K. Jones, B. Ji and R.J. Le Roy, Journal of Chemical Physics 111, 3494-3497 (1999). Errata: Journal of Chemical Physics 117, 6380 (2002) and Journal of Chemical Physics 120, 3044 (2004).


• Interpreting vibrationally resolved spectra of molecular dications (doubly positively charged molecules): HCl²⁺
  F.R. Bennett, A.J.J. Critchley, G.C. King, R.J. Le Roy and I. McNab, Molecular Physics 97, 35-42 (1999).
  


• Vibration-Rotation Emission Spectra and Combined Isotopomer Analyses for the Coinage Metal Hydrides: CuH & CuD, AgH & AgD, and AuH & AuD
  J.Y. Seto, Z. Morbi, F. Charron, S.K. Lee, P.F. Bernath and R.J. Le Roy, Journal of Chemical Physics 110, 11756-11767 (1999).
  


• FTIR Emission Spectra and Molecular Constants for DCl
  T. Parekunnel, T. Hirao, R.J. Le Roy and P.F. Bernath, Journal of Molecular Spectroscopy 195, 185-191 (1999).
  


• Improved Parameterization for Diatom Born-Oppenheimer Breakdown Effects, and a New Combined-Isotopes Analysis for HF and DF
  R.J. Le Roy, Journal of Molecular Spectroscopy 194, 189-196 (1999).
  


• FTIR Emission Spectra, Molecular Constants, and Potential Curve of Ground State GeO
  E.G. Lee, J.Y. Seto, T. Hirao, P.F. Bernath and R.J. Le Roy, Journal of Molecular Spectroscopy 194, 197-202 (1999).
  


• How Do Quantum Effects Change Conclusions About Heterogeneous Cluster Behaviour Based on Classical Mechanics Simulations
  D.J. Chartrand and R.J. Le Roy, Journal of Chemical Physics 108, 8626-8639 (1998).


• Where Is The Intensity Maximum in a Pure Rotational Spectrum?
  R.J. Le Roy, Journal of Molecular Spectroscopy 192, 237-238 (1998).
  


• Uncertainty, Sensitivity, Convergence and Rounding in Performing and Reporting Least-Squares Fits
  R.J. Le Roy, Journal of Molecular Spectroscopy 191, 223-231 (1998).
  


• Comprehensive analysis of the A-X spectrum of I₂: An application of near-dissociation theory
  D.R.T. Appadoo, R.J. Le Roy, , P.F. Bernath, S. Gerstenkorn, P. Luc, J. Verg\'es, J. Sinzelle and J. Chevillard and Y. D'Aignau, Journal of Chemical Physics 104, 903-913 (1996).


• Use of simulated spectra to test N₂-Ar pair potentials and dipole moment surfaces
  F. Wang, F.R.W. McCourt and R.J. Le Roy, Molecular Physics 88, 821-840 (1996).
  


• Linewidths and shifts of very low temperature CO in He: A challenge for theory or experiment?
  M. Thachuk, C.E. Chuaqui and R.J. Le Roy, Journal of Chemical Physics 105, 4005-4014 (1996).
  


• A reliable new potential energy surface for H₂-Ar
  C. Bissonnette, C.E. Chuaqui, K.G. Crowell, R.J. Le Roy,, R.J. Wheatley and W.J. Meath, Journal of Chemical Physics 105, 2639-2653 (1996).
  


• Determination of the long-range potential and dissociation energy of the 1 ³Δ_g state of Na₂
  B. Ji, C-C. Tsai, Li Li, T.-J. Whang, A.M. Lyyra, H. Wang, J.T. Bahns, W.C. Stwalley, and R.J. Le Roy, Journal of Chemical Physics 103, 7240-7254 (1995).
  


• Near-dissociation expansions and dissociation energies for Mg⁺-(rare gas) bimers
  R.J. Le Roy, Journal of Chemical Physics 101, 10212-10228 (1994).
  


• High-Resoution visible spectrum for the A³Π(1)-X¹Σ⁺ system of IBr
  D.R.T. Appadoo, P.F. Bernath and R.J. Le Roy, Journal of Chemical Physics 72, 1265-1272 (1994).
  


• Infrared spectrum and potential energy surface of He-CO
  C. Chuaqui, R.J. Le Roy, and A.R.W. Mckellar, Journal of Chemical Physics 101, 39-61 (1994).
  


• Improved Modelling of Atom-Molecule Potential-energy Surfaces: Illustrative Application to He-CO
  R.J. Le Roy, C. Bissonnette, T.H. Wu, A. Dham, and W.J. Meath, Faraday Disc. Chem. Soc. 97, 81-94 (1994).


• An efficient new method for calculating eigenvalues and spectra of van der Waals complexes
  T. Slee and R.J. Le Roy, Journal of Chemical Physics 99, 360-376 (1993).
  


• Effect of three-body forces on the statics and dynamics of SF₆-(Rg)_n and (Rg)₁₃ clusters
  D.J. Chartrand, R.J. Le Roy, A. Kumar, and W.J. Meath. Journal of Chemical Physics 98, 5668-5678 (1993).
  


• Determining repulsive Potentials of InAr from oscillatory bound continuum emission
  W.M. Fawzy, R.J. Le Roy, B.Simard, H. Niki, and P.A. Hackett, Journal of Chemical Physics 98, 140-149 (1993).
  


• Jet Emission Spectra of CdI and HgI and Near-Dissociation Theory Analyses for CdI and ZnI
  K.J. Jordan, R.H. Lipson, N. A. McDonald, and R.J. Le Roy, Journal of Physical Chemistry 92, 4778-4787 (1992).
  


• Infrared signatures for isomerization and melting in inhomogeneous van der Waals clusters
  M.A. Kmetic, and R.J. Le Roy, Journal of Chemical Physics 95, 6271-6283 (1991).
  


• Direct determination of long-range inverse-power potential coefficients from spectroscopic data
  M.R. Davies, J.C. Shelley and R.J. Le Roy, Journal of Chemical Physics 94, 3479-3495 (1991).
  


• Pulling, Packing and Stacking: Structural Proclivities of SF₆-(rare gas)_n van der Waals Clusters
  D.J. Chartrand, J.C. Shelley and R.J. Le Roy, Journal of Physical Chemistry 95, 8310-8328 (1991).
  


• Accurate Thermodynamic Properties of the Six Isotopomers of Diatomic Hydrogen
  R.J. Le Roy, S.G. Chapman, and F.R.W. McCourt, Journal of Physical Chemistry 94, 923-929 (1990).
  


• Bound Continuum Intensities - A Computer Program for Calculating Absorption Coefficients, Emission Intensities or (Golden Rule) Predissociation Rates
  R.J. Le Roy, Computer Physics Communications 52, 383-395 (1989).
  


• An inversion procedure for oscillatory continuum spectra: Method and application to NaK
  R.J. Le Roy, W.J.Keogh and M.S. Child, Journal of Chemical Physics 89, 4564-4578 (1988).
  


• Two- vs. Three-Dimensional Melting and Spontaneous Reversing Isomerization in Isolated SF₆-(Ar)_n Van der Waals Clusters
  J.C. Shelley, R.J. Le Roy and F.G. Amar Chemical Physics Letters 152, 14-22 (1988).
  


• Monte Carlo simulations of structural properties and infrered spectra of SF₆-(Ar)_n clusters
  D. Eichenauer and R.J. Le Roy, Journal of Chemical Physics 88, 2898-2912 (1988).
  


• Improved potential energy surfaces for the interaction of H₂ with Ar, Kr, and Xe
  R.J. Le Roy and J.M. Hutson, Journal of Chemical Physics 86, 837-853 (1987).
  


• Nonadiabatic Eigenvalues and Adiabatic Matrix Elements for all Isotopes of Diatomic Hydrogen
  C. Schwartz and R. J. Le Roy, Journal of Molecular Spectroscopy 121, 420-439 (1987).
  


• Near-Dissociation Expansion Representation of Large Spectroscopic Data Sets: the B(³Π_0u⁺) → X(¹Σ_g⁺) System of I₂
  J.W. Tromp and R. J. Le Roy, Journal of Molecular Spectroscopy 109, 352-367 (1985).
  


• The secular equation/perturbation theory method for calculating spectra of Van der Waals complexes
  J.M. Hutson and R.J. Le Roy, Journal of Chemical Physics 83, 1197-1203 (1985).
  


• Vibrational predissociation of small Van der Waals molecules
  R. J. Le Roy, Chapt. 13, pp. 231-262 of "Resonances in Electron-Molecule Scattering, Van der Waals Complexes, and Reactive Chemical Dynamics" American Chemical Society Symposium Series 263, D. G. Truhlar, editor (1984) .
  


• Determining the anisotropic interaction potential of D₂-Ar from rotationally inelastic cross sections
  U. Buck, H. Meyer and R.J. Le Roy, Journal of Chemical Physics 80, 5589-5597 (1984).
  


• Functional for for representing all vibrational eigenvalues of a diatomic molecule state. IV. Application to the Br₂ B(³Π_0u⁺) state
  C.L. Beckel, R. B. Kwong, A.-R. Hashemi-Attar and and R. J. Le Roy, Journal of Chemical Physics 81, 66-72 (1984).
  


• A two-isotope higher-order RKR-type inversion procedure
  C. Schwartz and R.J. Le Roy, Journal of Chemical Physics 81, 3996-4001 (1984).
  


• Orbiting resonance model for recombination of physisorbed atoms
  C. Schwartz and R.J. Le Roy, Journal of Chemical Physics 81, 4149-4159 (1984).
  


• Level energies and infrared radiative lifetimes of the muonic molecule Heμ⁺
  P. G. Fourner and R. J. Le Roy, Chemical Physics Letters 110, 487-490 (1984).
  


• Theoretical Investigation of the Diatomic Di-cation CH²⁺
  R. W. Wetmore, R. K. Boyd and R.J. Le Roy, Journal of Physical Chemistry 88, 6318-6328 (1984).
  


• An RKR-like inversion procedure for bound-continuum transition intensities
  M. S. Child and H. Essén and R.J. Le Roy, Journal of Chemical Physics 78, 6732-6740 (1983).
  


• Predissociation of HD-Ar Van der Waals complexes by internal rotation
  J. M. Hutson and R.J. Le Roy, Journal of Chemical Physics 78, 4040-4043 (1983).
  


• Vibrational predissociation of H₂-, D₂- and HD-Ar Van der Waals complexes
  J. M. Hutson and C. J. Ashton and R.J. Le Roy, Journal of Physical Chemistry 87, 2713-2720 (1983).
  


• Reliability of high-order phase-integral eigenvalues for single and double minimum potentials
  R. Paulsson, F. Karlsson and R.J. Le Roy, Journal of Chemical Physics 79, 4346-4354 (1983).
  


• Re-examinatiuon of the I₂ spectrum near the B(³Π_0u⁺) state dissociation limit
  J. W. Tromp, R.J. Le Roy, S. Gerstenkorn and P. Luc, Journal of Molecular Spectroscopy 100, 82-94 (1983).
  


• Predissociation of Weak-anisotropy Van der Waals Molecules. Theory, Approximations and Practical Predictions
  R.J. Le Roy, G.C. Corey and J.M. Hutson, Faraday Disc. Chem. Soc. 73, 339-355 (1982).


• Efficient calculation of high-order semiclassical scattering phase shifts
  P. Pajunen and R.J. Le Roy, Journal of Chemical Physics 77, 3527-3532 (1982).
  


• An improved method of representing and extrapolating diatomic molecule rotational constants
  J. W. Tromp and R. J. Le Roy, Canadian Journal of Physics 60, 26-34 (1982).
  


• Applications of Bohr Quantization in diatomic molecule spectroscopy
  R.J. Le Roy, chapter 3 (pp. 109-126) in "Semiclassical Methods in Molecular Scattering and Spectroscopy", M.S. Child, editor, Series C, Mathematical and Physical Sciences, Vol. 53, D. Reidel (1980).
  


• Energy-Partitioning Tunneling Model and Prediction of "Low" A Factors for Intramolecular Hydrogen Transfer Reactions
  R.J. Le Roy, Journal of Physical Chemistry 84, 3508-3516 (1980).
  


• Tunneling Model for Hydrogen Abstraction Reactions in Low-Temperature Solids. Applications to Reactions in Alcohol Glasses and Acetonitrile Crystals
  R.J. Le Roy, H. Musai and F. Williams, Journal of the American Chemical Society 102, 2325-2334 (1980).
  


• Spectroscopy and potential energy surfaces of Van der Waals molecules
  R.J. Le Roy and J. S. Carley, pp. 353-420 of Advances in Chemical Physics 49 "Potential Energy Surfaces", K. P. Lawley, Editor (1980).
  


• Theory of deviations from the limiting near-dissociation behaviour of diatomic molecules
  R.J. Le Roy, Journal of Chemical Physics 73, 6003--6012 (1980).
  


• Near-Dissociation Expansions in the Spectroscopic Determination of Diatomic Dissociation Energies: Method and Application to BeAr+
  R.J. Le Roy and W.-H. Lam, Chemical Physics Letters 71, 544-548 (1980).


• Comment Regarding Potential Functions, Level Spacings and Thermodynamic Properties of Van der Waals Molecules
  R.J. Le Roy, Chemical Physics Letters 67, 207-211 (1979).


• Evaluation of high-order JWKB phase integrals
  M. G. Barwell, R.J. Le Roy, P. Pajunen and M. S. Child Journal of Chemical Physics 71, 2618-2623 (1979).


• Widths (lifetimes) and energies for metastable levels of atom-diatom complexes
  J. E. Grabenstetter and R.J. Le Roy Chemical Physics 42, 41-52 (1979).


• Effect of asymmetric isotopic substitution on atom-diatom potentials
  W.-K. Liu, J. E. Grabenstetter, R.J. Le Roy and F. R. McCourt, Journal of Chemical Physics 68, 5028-5031 (1978).


• Energies and widths of quasibound levels (orbiting resonances) for spherical potentials
  R.J. Le Roy and W.-K, Liu Journal of Chemical Physics 69, 3622-3631 (1978).


• On the application, breakdown and Near-Dissociation behaviour of the higher-order JWKB quantization condition
  S. M. Kirschner and R.J. Le Roy Journal of Chemical Physics 68, 3139-3148 (1978).


• On Calculating Phase Shifts and Performing Fits to Scattering Cross Sections or Transport Properties
  J.W. Hepburn and R.J. Le Roy, Chemical Physics Letters 57, 304-310 (1978).


• Radial matrix elements and dipole moment function for the ground state of CO
  S. M. Kirschner, R.J. Le Roy, J. F. Ogilvie and R. H. Tipping Journal of Molecular Spectroscopy 65, 306-312 (1977).


• Diatom potential curves and transition moment functions from continuum absorption coefficients: Br₂
  R.J. Le Roy, R.G. Macdonald and G. Burns, Journal of Chemical Physics 65, 1485-1500 (1976).


• Determining potential energy constants for atom- and molecule-surface interactions
  R. J. Le Roy Surface Science 59, 541-553 (1976).


• Periodicity of the Oscillatory J dependence of diatomic molecule Franck-Condon factors
  R. J. Le Roy and E. R. Vrscay Canadian Journal of Physics 53, 1560-1572 (1975).


• Ground State D₂ Dissociation Energy from the Near-Dissociation Behaviour of Rotational Level Spacings
  R. J. Le Roy and M. G. Barwell, Canadian Journal of Physics 53, 1983-1990 (1975).


• Intermolecular Potentials and Isotope Effects for Molecular Hydrogen-Inert Gas Complexes
  H. Kreek and R.J. Le Roy, Journal of Chemical Physics 63, 338-344 (1975).


• On the dissociation energy and interaction potential of ground-state Ne₂
  R. J. Le Roy, M. L. Klein and I. J. McGee, Molecular Physics 28, 587-591 (1974).


• Comment on the UV resonance spectrum and ground-state dissociation energy of I₂
  R. D. Verma and R.J. Le Roy, Journal of Chemical Physics 61, 438 (1974).


• Anisotropic Intermolecular Potentials from an Analysis of Spectra of H₂- and D₂-Inert Gas Complexes
  R.J. Le Roy and J. van Kranendonk, Journal of Chemical Physics 61, 4750-4769 (1974).


• Long-range potential coefficients from RKR turning points: C₆ and C₈ for B(³Π_0u⁺)-state Cl₂, Br₂ and I₂
  R. J. Le Roy Canadian Journal of Physics 52, 246-256 (1974).


• Energy Levels of a Diatomic Near Dissociation
  R.J. Le Roy, Molecular Spectroscopy -Volume 1, A Specialist Periodical Report of the Chemical Society (London) 57, R.F. Barrow, D.A. Long and D.A. Millen, Editors, p. 113-176 (1973).


• Improved spectroscopic data synthesis for I₂(B³Π_0u⁺) and predictions of J dependence for B³Π_0u⁺)-X(¹Σ_g⁺) transition intensities
  J. D. Brown, G. Burns and R. J. Le Roy, Canadian Journal of Physics 51, 664-1677 (1973).


• Dependence of the diatomic rotational constant B_v on the long-range internuclear potential
  R.J. Le Roy Canadian Journal of Physics 50, 953-959 (1972).


• Quantum mechanical tunneling in hydrogen atom abstraction for solid acetonitrile at 77-87 K,
  R.J. Le Roy Journal of Physical Chemistry 76, 546-551 (1972).


• Improved Spectroscopic Dissociation Energy for Ground-State Ar₂
  R.J. Le Roy Journal of Chemical Physics 57, 573-574 (1972).


• Eigenvalues and Certain expectation values for all bound and quasibound levels of ground-state (X ¹Σ__g⁺) H₂, HD and D₂
  R.J. Le Roy, Journal of Chemical Physics 54, 5433-5434 (1971).


• Shape resonances and rotationally predissociating levels: the atomic collision time-delay functions and quasibound level properties of H₂ (X ¹Σ__g⁺)
  R.J. Le Roy and R.B, Bernstein, Journal of Chemical Physics 54, 5114-5126 (1971).


• Analysis of the long-range internuclear potentials of B(³Π_0u⁺)-state Br₂ and Cl₂
  R.J. Le Roy, Journal of Molecular Spectroscopy 39, 175-279 (1971).


• Dissociation Energies and Long-Range Potentials of Diatomic Molecules From Vibrational Spacings: The Halogens
  R.J. Le Roy and R. B. Bernstein, Journal of Molecular Spectroscopy 37, 109-130 (1971).


• Permeability of One-DimensionalPotential Barriers
  R.J. Le Roy, K. A. Quickert and D. J. Le Roy, Transactions of the Faraday Society 66, 2997-3006 (1970).


• Recombination of Iodine Atoms in Dilute Solutions of Argon
  G. Burns, R. J. Le Roy D. J. Morriss and J. A, Blake, Proceedings of the Royal Society A 316, 81-96 (1970).


• Dissociation Energy and Long-Range Potential of Diatomic Molecules from Vibrational Spacings of Higher Levels
  R.J. Le Roy and R.B, Bernstein, Journal of Chemical Physics 52, 3869-3879 (1970).


• Molecular constants and internuclear potential of ground-state molecular iodine
  R.J. Le Roy, Journal of Chemical Physics 52, 2683-2689 (1970).


• Spectroscopic reassignment and ground-state dissociation energy of molecular iodine
  R.J. Le Roy, Journal of Chemical Physics 52, 2678-2682 (1970).


• Dissociation Energy of Diatomic Molecules from Vibrational Spacings of Higher Levels: Application to the Halogens
  R.J. Le Roy and R.B, Bernstein, Chemical Physics Letters 5, 42-44 (1970).


• Dissociation energy and vibrational terms of ground-state (X ¹Σ_g⁺) hydrogen
  R.J. Le Roy and R. B. Bernstein, Journal of Chemical Physics 49, 4312-4321 (1968).


• A method for testing and improving molecular constants of diatomic molecules with special reference to Br₂(¹Σ_g⁺)
  R.J. Le Roy and G. Burns, Journal of Molecular Spectroscopy 25, 77-85 (1968).

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