A CALCULATION OF THE ROTATION-TORSION ENERGY LEVELS OF $(HF)_{2}$ AND $(DF)_{2}$
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Date
1989
Journal Title
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Publisher
Ohio State University
Abstract
The energy levels for torsion and K-type rotation for the HF dimer are calculated using an ab initio potential $surface.^{1}$ The symmetry of the levels are determined using the Molecular Symmetry Group, and a correlation diagram is obtained that shows how levels split (and how they do not split) as the torsional barrier is raised or lowered at the cis-position. The experimental results that have been obtained for the torsional fundamental $band^{2}$ will also be discussed.
Description
$^{1}$ P.R. Bunker et al., J. Chem. Phys. 89, 3002 (1988). $^{2}$K. von Puttkamer and M. Quack, Mol. Phys. 62, 1047 (1987).
Author Institution: Herzberg Institute of Astrophysics, National Research Council of Canada; Department of Chemistry, Amherst College; Institut fur Theoretische Chemie and Strahlenchemie der Universitat Wien, Wahringerstrasse 17, A-1090 Wien, Austria.
Author Institution: Herzberg Institute of Astrophysics, National Research Council of Canada; Department of Chemistry, Amherst College; Institut fur Theoretische Chemie and Strahlenchemie der Universitat Wien, Wahringerstrasse 17, A-1090 Wien, Austria.