Ab initio potential energy and dipole moment surfaces, infrared spectra, and vibrational predissociation dynamics of the 35Cl-⋯H2/D2 complexes

A. A. Buchachenko, T. A. Grinev, J. Klos, E. J. Bieske, M. M. Szczȩśniak, G. Chalasiński

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41 Citations (Scopus)

Abstract

Three-dimensional potential energy and dipole moment surfaces of the Cl--H2 system were calculated ab initio by means of CCSD(T) method within the aug-cc-pVQZ basis set augmented by bond functions and represented in analytical forms. A linear equilibrium structure of the Cl-···H2/D2 complexes was confirmed. Effective one-dimensional radial potentials derived from ab initio PES agreed reasonably well with semiempirical potentials parameterized from spectroscopic data.

Original languageEnglish
Pages (from-to)12931-12945
Number of pages15
JournalJournal of Chemical Physics
Volume119
Issue number24
DOIs
Publication statusPublished - 22 Dec 2003
Externally publishedYes

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