Modeling of HXeBr in CO2 and Xe environments: Structure, energetics and vibrational spectra

Arik Cohen*, Masashi Tsuge, Leonid Khriachtchev, Markku Räsänen, R. Benny Gerber

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

21 Scopus citations

Abstract

HXeBr in CO2 and Xe environments is modeled at the B3LYP-D level of theory, using a full single shell of CO2 molecules and Xe atoms around the HXeBr molecule. For the CO2 environment, the optimized structure indicates a double substitutional site in the otherwise approximately preserved structure of solid CO2. The calculated vibrational spectra and energetic properties indicate strong interactions of HXeBr with the CO 2 environment, which is significantly stronger than in the case of the Xe environment. The H-Xe stretching frequency obtained by a variant of the anharmonic VSCF method is in good accord with the available experimental data.

Original languageEnglish
Pages (from-to)18-22
Number of pages5
JournalChemical Physics Letters
Volume594
DOIs
StatePublished - 20 Feb 2014

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