Infrared absorption line strengths of the Na⋯FH van der Waals molecule

Maria Topaler, Piotr Piecuch, Donald G. Truhlar

Research output: Contribution to journalArticlepeer-review

9 Scopus citations

Abstract

The dipole moment function of the Na⋯FH van der Waals molecule obtained in accurate multireference configuration interaction calculations and the recently published ab initio potential energy surface for NaFH [Topaler et al., J. Chem. Phys. 108, 5349 (1998)] have been used to predict the infrared absorption line strengths of Na⋯FH for several fundamental and overtone transitions. The fundamental excitation of the HF stretch mode in Na⋯FH is enhanced by a factor of 2.2 compared to the isolated HF molecule, and the first and second overtones are enhanced by factors of 21 and 53, respectively.

Original languageEnglish (US)
Pages (from-to)5634-5638
Number of pages5
JournalJournal of Chemical Physics
Volume110
Issue number12
DOIs
StatePublished - Mar 22 1999

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