Coupled cluster ab initio potential energy surfaces for CO… He and CO… H2

R. Kobayashi; R. D. Amos; J. P. Reid; H. M. Quiney; C. J.S.M. Simpson

doi:10.1080/00268970009483403

Coupled cluster ab initio potential energy surfaces for CO… He and CO… H₂

R. Kobayashi^*, R. D. Amos, J. P. Reid, H. M. Quiney, C. J.S.M. Simpson

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

22 Citations (Scopus)

Abstract

Ab initio potential energy surfaces including the vibrational coordinate dependence are presented for CO… He and CO… H₂ using the coupled cluster method with Brueckner orbitals. The interaction energy is calculated using the supermolecule approach. The calculation of rate constants for the vibrational relaxation of CO(v = 1) by He and their comparison with the experimentally measured values over the temperature range 40–300 K is used to test the accuracy of the CO… He surface. Comparison with results from an earlier surface calculated by symmetry adapted perturbation theory shows that the two surfaces have similar scattering characteristics and reproduce the experimental measurements to a similar level of accuracy. The potential surface for the CO… H₂ system is presented as raw data in anticipation of future calculations.

Original language	English
Pages (from-to)	1995-2005
Number of pages	11
Journal	Molecular Physics
Volume	98
Issue number	24
DOIs	https://doi.org/10.1080/00268970009483403
Publication status	Published - Dec 2000
Externally published	Yes

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title = "Coupled cluster ab initio potential energy surfaces for CO… He and CO… H2",

abstract = "Ab initio potential energy surfaces including the vibrational coordinate dependence are presented for CO… He and CO… H2 using the coupled cluster method with Brueckner orbitals. The interaction energy is calculated using the supermolecule approach. The calculation of rate constants for the vibrational relaxation of CO(v = 1) by He and their comparison with the experimentally measured values over the temperature range 40–300 K is used to test the accuracy of the CO… He surface. Comparison with results from an earlier surface calculated by symmetry adapted perturbation theory shows that the two surfaces have similar scattering characteristics and reproduce the experimental measurements to a similar level of accuracy. The potential surface for the CO… H2 system is presented as raw data in anticipation of future calculations.",

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AU - Kobayashi, R.

AU - Amos, R. D.

AU - Reid, J. P.

AU - Quiney, H. M.

AU - Simpson, C. J.S.M.

PY - 2000/12

Y1 - 2000/12

N2 - Ab initio potential energy surfaces including the vibrational coordinate dependence are presented for CO… He and CO… H2 using the coupled cluster method with Brueckner orbitals. The interaction energy is calculated using the supermolecule approach. The calculation of rate constants for the vibrational relaxation of CO(v = 1) by He and their comparison with the experimentally measured values over the temperature range 40–300 K is used to test the accuracy of the CO… He surface. Comparison with results from an earlier surface calculated by symmetry adapted perturbation theory shows that the two surfaces have similar scattering characteristics and reproduce the experimental measurements to a similar level of accuracy. The potential surface for the CO… H2 system is presented as raw data in anticipation of future calculations.

AB - Ab initio potential energy surfaces including the vibrational coordinate dependence are presented for CO… He and CO… H2 using the coupled cluster method with Brueckner orbitals. The interaction energy is calculated using the supermolecule approach. The calculation of rate constants for the vibrational relaxation of CO(v = 1) by He and their comparison with the experimentally measured values over the temperature range 40–300 K is used to test the accuracy of the CO… He surface. Comparison with results from an earlier surface calculated by symmetry adapted perturbation theory shows that the two surfaces have similar scattering characteristics and reproduce the experimental measurements to a similar level of accuracy. The potential surface for the CO… H2 system is presented as raw data in anticipation of future calculations.

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VL - 98

SP - 1995

EP - 2005

JO - Molecular Physics

JF - Molecular Physics

IS - 24

ER -

Coupled cluster ab initio potential energy surfaces for CO… He and CO… H₂

Abstract

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