Combined ab initio and anharmonic vibrational spectroscopy calculations for rare gas containing fluorohydrides, HRgF

Jan Lundell*, Galina M. Chaban, R. Benny Gerber

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

107 Scopus citations

Abstract

MP2 and CCSD(T) calculations are used to analyse the structures and vibrational spectra of HRgF molecules, where the rare gas atom is He, Ne, Ar, Kr, Xe or Rn. We extend the analysis of the vibrational spectra of these molecules to include anharmonic corrections for the most likely candidates for experimental detection, i.e., HArF, HKrF, HXeF, and their deuterated isotopomers. The anharmonic correlation-corrected vibrational self-consistent-field (CC-VSCF) calculations are used for this, and fundamental, overtone and combination frequencies and their absorption intensities are computed.

Original languageEnglish
Pages (from-to)308-316
Number of pages9
JournalChemical Physics Letters
Volume331
Issue number2-4
DOIs
StatePublished - 1 Dec 2000

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