Vibrational spectroscopy and matrix-site geometries of HArF, HKrF, HXeCL, and HXel in rare-gas solids

Z. Bihary*, G. M. Chaban, R. B. Gerber

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

76 Scopus citations

Abstract

Matrix effects on the vibrational spectroscopy of HArF, HKrF, HXeCl, and HXeI, in their respective rare-gas solids were investigated. Direct potential energy surface points from ab initio calculations were used for vibrational spectroscopy calculations for free HRgY molecules. The relative shifts were found to be considerably larger than is typical for neutral, stable small molecules. The enhanced relative shifts were due to the large fractional charges on the atoms of HRgY molecules, which provided a contribution beyond that of induced dipole interactions with the atoms of the matrix.

Original languageEnglish
Pages (from-to)5521-5529
Number of pages9
JournalJournal of Chemical Physics
Volume116
Issue number13
DOIs
StatePublished - 1 Apr 2002

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