Vibrational spectra and intramolecular vibrational redistribution in highly excited deuterobromochlorofluoromethane CDBrClF

Experiment and theory

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

Research output: Contribution to journalArticle

28 Citations (Scopus)

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
JournalThe Journal of Chemical Physics
Volume113
Issue number7
DOIs
StatePublished - Aug 15 2000
Externally publishedYes

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Vibrational spectra
vibrational spectra
Infrared radiation
Hamiltonians
Dipole moment
Potential energy
dipole moments
perturbation theory
degrees of freedom
Experiments
potential energy
moments
harmonics

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Vibrational spectra and intramolecular vibrational redistribution in highly excited deuterobromochlorofluoromethane CDBrClF : Experiment and theory. / Beil, Andreas; Hollenstein, Hans; Monti Masel, Oliver L A; Quack, Martin; Stohner, Jürgen.

In: The Journal of Chemical Physics, Vol. 113, No. 7, 15.08.2000, p. 2701-2718.

Research output: Contribution to journalArticle

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