Search Results - "Le Roy, Robert J"

LEVEL: A computer program for solving the radial Schrödinger equation for bound and quasibound levels by Le Roy, Robert J.

“…This paper describes program LEVEL, which can solve the radial or one-dimensional Schrödinger equation and automatically locate either all of, or a selected…”
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Analytic Morse/long-range potential energy surfaces and predicted infrared spectra for CO2-H2 by Li, Hui, Roy, Pierre-Nicholas, Le Roy, Robert J

“…Five-dimensional ab initio potential energy surfaces (PESs) for CO(2)-H(2) that explicitly incorporate dependence on the Q(3) asymmetric-stretch normal-mode…”
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RKR1: A computer program implementing the first-order RKR method for determining diatomic molecule potential energy functions by Le Roy, Robert J.

“…This paper describes computer program RKR1, which implements the first-order semiclassical Rydberg–Klein–Rees procedure for determining the potential energy…”
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betaFIT: A computer program to fit pointwise potentials to selected analytic functions by Le Roy, Robert J., Pashov, Asen

“…This paper describes program betaFIT, which performs least-squares fits of sets of one-dimensional (or radial) potential function values to four different…”
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ExoMol molecular line lists – X. The spectrum of sodium hydride by Rivlin, Tom, Lodi, Lorenzo, Yurchenko, Sergei N., Tennyson, Jonathan, Le Roy, Robert J.

“…Accurate and complete rotational, rotational-vibrational and rotational-vibrational-electronic line lists are calculated for sodium hydride: both the NaH and…”
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Constructing high-accuracy intermolecular potential energy surface with multi-dimension Morse/Long-Range model by Zhai, Yu, Li, Hui, Le Roy, Robert J.

“…Spectroscopically accurate Potential Energy Surfaces (PESs) are fundamental for explaining and making predictions of the infrared and microwave spectra of van…”
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Suppression of Parahydrogen Superfluidity in a Doped Nanoscale Bose Fluid Mixture by Li, Hui, Zhang, Xiao-Long, Zeng, Tao, Le Roy, Robert J., Roy, Pierre-Nicholas

“…Helium (He4) nanodroplets provide a unique environment to observe the microscopic origins of superfluidity. The search for another superfluid substance has…”
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Molecular superfluid: nonclassical rotations in doped para-hydrogen clusters by Li, Hui, Le Roy, Robert J, Roy, Pierre-Nicholas, McKellar, A R W

“…Clusters of para-hydrogen (pH₂) have been predicted to exhibit superfluid behavior, but direct observation of this phenomenon has been elusive. Combining…”
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Spectroscopic Properties of MgH2, MgD2, and MgHD Calculated from a New ab Initio Potential Energy Surface by Li, Hui, Le Roy, Robert J

“…A three-dimensional potential energy surface for the ground electronic state of MgH2 has been constructed from 9030 symmetry-unique ab initio points calculated…”
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Long-range damping functions improve the short-range behaviour of 'MLR' potential energy functions by Le Roy, Robert J., Haugen, Carl C., Tao, Jason, Li, Hui

“…The recently introduced [Mol. Phys. 105, 663 (2007)] 'Morse/long-range' (or MLR) potential energy function is a very flexible form which explicitly…”
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A new potential function form incorporating extended long-range behaviour: application to ground-state Ca 2 by Roy, Robert J. LE, Henderson, Robert D. E.

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A new empirical potential energy function for Ar2 by Myatt, Philip T, Dham, Ashok K, Chandrasekhar, Pragna, McCourt, Frederick R W, Le Roy, Robert J

“…A critical re-analysis of all available spectroscopic and virial coefficient data for Ar2 has been used to determine an improved empirical analytic potential…”
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Raman Vibrational Shifts of Small Clusters of Hydrogen Isotopologues by Schmidt, Matthew, Fernández, José M, Faruk, Nabil, Nooijen, Marcel, Le Roy, Robert J, Morilla, Juan H, Tejeda, Guzmán, Montero, Salvador, Roy, Pierre-Nicholas

“…Raman vibrational shifts of small parahydrogen (pH2), orthodeuterium (oD2), and paratritium (pT2) clusters with respect to the free molecules are calculated by…”
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A new potential function form incorporating extended long-range behaviour: application to ground-state Ca2 by Roy, Robert J. LE, Henderson, Robert D. E.

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Accurate Analytic Potential and Born–Oppenheimer Breakdown Functions for MgH and MgD from a Direct-Potential-Fit Data Analysis by Henderson, Robert D. E, Shayesteh, Alireza, Tao, Jason, Haugen, Carl C, Bernath, Peter F, Le Roy, Robert J

“…New high-resolution visible Fourier transform emission spectra of the A 2Π → X 2Σ+ and B′ 2Σ+ → X 2Σ+ systems of 24MgD and of the B′ 2Σ+ → X 2Σ+ systems of…”
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Reference spectroscopic data for hydrogen halides. Part I: Construction and validation of the ro-vibrational dipole moment functions by Li, Gang, Gordon, Iouli E., Le Roy, Robert J., Hajigeorgiou, Photos G., Coxon, John A., Bernath, Peter F., Rothman, Laurence S.

“…Knowledge of the infrared transition moments of hydrogen halides, namely HF, HCl, HBr, and HI, is essential for atmospheric, astrophysical, and laser…”
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Vibrational energies and full analytic potential energy functions of PbI and InI from pure microwave data by Yoo, Ji Ho, Köckert, Hansjochen, Mullaney, John C., Stephens, Susanna L., Evans, Corey J., Walker, Nicholas R., Le Roy, Robert. J.

“…•Rotational, Bv, and centrifugal distortion constants, Dv, are reported for v=4–11 of InI.•A potential energy function is fitted to Bv and Dv for v=0–11 of InI…”
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On the analytical representation of free energy profiles with a Morse/long-range model: application to the water dimer by Tritzant-Martinez, Yalina, Zeng, Tao, Broom, Aron, Meiering, Elizabeth, Le Roy, Robert J, Roy, Pierre-Nicholas

“…We investigate the analytical representation of potentials of mean force (pmf) using the Morse/long-range (MLR) potential approach. The MLR method had…”
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Theoretical and Experimental Study of Weakly Bound CO2–(pH2)2 Trimers by Li, Hui, McKellar, A. R. W, Le Roy, Robert J, Roy, Pierre-Nicholas

“…The infrared spectrum of CO2–(pH2)2 trimers is predicted by performing exact basis-set calculations on a global potential energy surface defined as the sum of…”
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Ground State Potential Energy Curve and Dissociation Energy of MgH by Shayesteh, Alireza, Henderson, Robert D. E, Le Roy, Robert J, Bernath, Peter F

“…New high-resolution visible emission spectra of the MgH molecule have been recorded with high signal-to-noise ratios using a Fourier transform spectrometer…”
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