Some Recent Publications:

• 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, R. J. Le Roy, and P.-N. Roy, Journal of Chemical Physics A 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 spectrua 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 MgH
  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 1Piu "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'1Pi-X1Sigma+ 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).
• 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).
  
• 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).
  
• 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 1 3Sigma-g state
  Y. Liu, J. Li, D. Chen, L, 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 Behavious Based on Classical Mechanics Simulations?
  D.J. Chartrand and R.J. Le Roy, Journal of Chemical Physics 108, 8626-8639 (1998).
• 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).
• 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).
• 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).
• 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).
• 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).
• Improved Spectroscopic Dissociation Energy for Ground-State Ar2
  R.J. Le Roy Journal of Chemical Physics 57, 573-574 (1972).
• 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).
• 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).
• 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).

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