Intermolecular potential energy surface and spectra of He-HCl with generalization to other rare gas-hydrogen halide complexes

Garold Murdachaew, Krzysztof Szalewicz, Hao Jiang, Zlatko Bačić

Research output: Contribution to journalArticle

Abstract

A two-dimensional intermolecular potential energy surface (PES) of the He-HCL complex was analyzed using ab initio symmetry-adapted perturbation theory (SAPT). The He-HCL interaction energy was found to be weakly dependent on the HCL bond length at the lowest vibrational states. The accuracy of SAPT PES was analyzed by performing calculations of vibrational levels. The method predicts a dissociation energy of 7.74 cm -1 which is more accurate than the experimental value of 10.1±1.2 cm -1.

Original languageEnglish (US)
Article number17
Pages (from-to)11839-11855
Number of pages17
JournalJournal of Chemical Physics
Volume121
Issue number23
DOIs
StatePublished - Dec 15 2004

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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