Long-range damping functions improve the short-range behaviour of ‘MLR’ potential energy functions

Roy, Robert J. Le; Haugen, Carl C.; Tao, Jason; Li, Hui

doi:10.1080/00268976.2010.527304

Cited by 70 publications

(62 citation statements)

References 54 publications

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“…2 Note that different labelling conventions are used for the summation powers in Eqs. (8) and (17). in which b mD ¼ 3:30 Å À1 and c mD ¼ 0:423 Å À2 [33]. As discussed in…”

Section: A Multiparameter Morse/long-range (Mlr) Model Potentialmentioning

confidence: 98%

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Rovibrational structure and potential energy function of the ground electronic state of ArXe

Piticco

Merkt

Cholewinski

et al. 2010

Journal of Molecular Spectroscopy

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“…2 Note that different labelling conventions are used for the summation powers in Eqs. (8) and (17). in which b mD ¼ 3:30 Å À1 and c mD ¼ 0:423 Å À2 [33]. As discussed in…”

Section: A Multiparameter Morse/long-range (Mlr) Model Potentialmentioning

confidence: 98%

“…[31][32][33] which also incorporates the desired inverse-power-sum longrange tail, but has a more flexible multi-parameter form. The basic structure of an MLR potential energy function is [31,32] V MLR ðRÞ ¼ D e 1 À u LR ðRÞ u LR ðR e Þ e ÀbðRÞÁy eq p ðRÞ 2…”

Section: A Multiparameter Morse/long-range (Mlr) Model Potentialmentioning

confidence: 99%

Rovibrational structure and potential energy function of the ground electronic state of ArXe

Piticco

Merkt

Cholewinski

et al. 2010

Journal of Molecular Spectroscopy

Self Cite

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“…[21] In polyatomic molecules, such fits are not straightforward and rarely lead to uncertainties in the dissociation energies smaller than a few cm . [22] Dissociation energies can also be used to derive standard 0 K reaction energies and enthalpies.…”

Section: Determination Of Dissociation Energiesmentioning

confidence: 99%

Precision Measurements of Ionization and Dissociation Energies by Extrapolation of Rydberg Series: From H2 to Larger Molecules

Sprecher

Beyer²,

Merkt³

2013

Chimia

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Recent experiments are reviewed which have led to the determination of the ionization and dissociation energies of molecular hydrogen with a precision of 0.0007 cm–1 (8 mJ/mol or 20 MHz) using a procedure based on high-resolution spectroscopic measurements of high Rydberg states and the extrapolation of the Rydberg series to the ionization thresholds. Molecular hydrogen, with only two protons and two electrons, is the simplest molecule with which all aspects of a chemical bond, including electron correlation effects, can be studied. Highly precise values of its ionization and dissociation energies provide stringent tests of the precision of molecular quantum mechanics and of quantum-electrodynamics calculations in molecules. The comparison of experimental and theoretical values for these quantities enable one to quantify the contributions to a chemical bond that are neglected when making the Born-Oppenheimer approximation, i.e. adiabatic, nonadiabatic, relativistic, and radiative corrections. Ionization energies of a broad range of molecules can now be determined experimentally with high accuracy ( i.e. about 0.01 cm–1). Calculations at similar accuracies are extremely challenging for systems containing more than two electrons. The combination of precision measurements of molecular ionization energies with highly accurate ab initio calculations has the potential to provide, in future, fully reliable sets of thermochemical quantities for gas-phase reactions.

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“…[60] One economical way to obtain PES is to fit a relatively small number of calculated energies to an analytical function. The Morse/long-range potential formula of Le Roy et al [61][62][63][64] has been shown to meet both the accuracy and efficiency requirements. The energy expression has the following form,…”

Section: Generation Of Potential Energy Surfacesmentioning

confidence: 99%

Potential generation and path‐integral Monte Carlo in study of microscopic superfluidity

Zeng

Roy

2014

Int J of Quantum Chemistry

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The idea of a macroscopic Andronikashvili experiment used to measure superfluid fraction of bulk liquid 4 He can be ported into the realm of spectroscopic studies to measure the superfluid fraction of microscopic systems at the nanoscale. Theoretical studies are needed to fully unravel the superfluid information contained in such a microscopic Andronikashvili experiment. Two aspects of the theoretical studies, the generation of accurate and efficient potential energy surfaces, and the methodology of path-integral Monte Carlo simulations are briefly introduced in this article.

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Long-range damping functions improve the short-range behaviour of ‘MLR’ potential energy functions

Cited by 70 publications

References 54 publications

Rovibrational structure and potential energy function of the ground electronic state of ArXe

Rovibrational structure and potential energy function of the ground electronic state of ArXe

Precision Measurements of Ionization and Dissociation Energies by Extrapolation of Rydberg Series: From H2 to Larger Molecules

Potential generation and path‐integral Monte Carlo in study of microscopic superfluidity

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