Vibrational spectra and intramolecular vibrational redistribution in highly excited deuterobromochlorofluoromethane CDBrClF: Experiment and theory

Andreas Beil, Hans Hollenstein, Oliver L.A. Monti, Martin Quack, Jürgen Stohner

Research output: Contribution to journalArticle

29 Scopus citations

Abstract

The complete vibrational spectra of CDBrClF, analyzed from the far infrared range (FIR) to the near infrared (NIR), are reported. The results in the fundamental region are compared to ab initio second order Moller-Plesset perturbation theory (MP2) and density functional Becke3-Lee-Yang-Parr (B3LYP) calculations. The experimental overtone spectra are analyzed in terms of effective Hamiltonians involving three and four vibrational degrees of freedom and in terms of vibrational variational calculations on the corresponding ab initio potential energy and dipole moment surfaces.

Original languageEnglish (US)
Pages (from-to)2701-2718
Number of pages18
JournalJournal of Chemical Physics
Volume113
Issue number7
DOIs
StatePublished - Aug 15 2000
Externally publishedYes

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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