A CALCULATION OF THE ROTATION-TORSION ENERGY LEVELS OF $(HF)_{2}$ AND $(DF)_{2}$

The energy levels for torsion and K-type rotation for the HF dimer are calculated using an ab initio potential $s u r f a c e . 1$ 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 $b a n d 2$ 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.

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http://hdl.handle.net/1811/18021

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Abstracts of OSU International Symposium on Molecular Spectroscopy 1980-1989

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