Coupled cluster ab initio potential energy surfaces for CO...He and CO...H-2

R Kobayashi*, RD Amos, JP Reid, HM Quiney, CJSM Simpson

*Corresponding author for this work

Research output: Contribution to journalArticle (Academic Journal)

Abstract

Ab initio potential energy surfaces including the vibrational coordinate dependence are presented for CO . . . He and CO . . .H-2 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 . . .H-2 system is presented as raw data in anticipation of future calculations.

Original languageEnglish
Pages (from-to)1995-2005
Number of pages11
JournalMolecular Physics
Volume98
Issue number24
Publication statusPublished - 20 Dec 2000

Keywords

  • VIBRATIONAL COORDINATE DEPENDENCE
  • HE-CO
  • INELASTIC-COLLISIONS
  • INFRARED-SPECTRUM
  • CARBON-MONOXIDE
  • ROTATIONAL-EXCITATION
  • GAS-PHASE
  • DEACTIVATION
  • RELAXATION
  • H-2

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