Some Recent Publications:
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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).
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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).
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"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).
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A DPF Data Analysis Yields Acurate Analytic Potentials for Li2(a
3Sigmau+) and Li2(1
3Sigmag+) That Incorporate 3-State Mixing
Near the 1 3Sigmag+)-state Asymptote
N. Dattani and R.J. Le Roy, Journal of Molecular Spectroscopy
267, 199-210, (2011).
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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).
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Superfluid Response of 4HeN-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).
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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).
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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).
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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).
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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).
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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).
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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).
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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).
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Accurate Analytic Potentials for Li2(X
1Sigmag+) and Li2(A
1Sigmau+) 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).
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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).
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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).
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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).
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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).
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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).
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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).
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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).
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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).
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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).
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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),
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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).
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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).
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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).
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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).
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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).
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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).
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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).
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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).
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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).
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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).