CALCULATION OF ANHARMONIC SPLITTINGS AND VIBRATIONAL ENERGY LEVELS OF OCTAHEDRAL $XY_{6}$ MOLECULES: APPLICATION TO THE $n\nu_{3}$ MANIFOLD OF $^{32}SF_{6}$

Jensen, Craig C.; Person, Willis B.; Krohn, B. J.; Overend, John

CALCULATION OF ANHARMONIC SPLITTINGS AND VIBRATIONAL ENERGY LEVELS OF OCTAHEDRAL $XY_{6}$ MOLECULES: APPLICATION TO THE $n\nu_{3}$ MANIFOLD OF $^{32}SF_{6}$

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Date

1977

Authors

Publisher

Ohio State University

Abstract

A valence model anharmonic force field for the $S F 6$ $m o l e c u l e 1$ has been employed to calculate many of its vibrational energy eigenvalues and its normal-coordinate potential constants through quartic terms. Expressions were derived relating several of the vibrational splitting parameters in Hecht’s $H a m i l t o n i a n 2$ to the latter potential constants, and the computed values of $$G_{33} = 1.28 cm^{-1} and T_{33} = - 0.43 cm^{-1}$$ are fairly close to the estimates of Galbraith and $C a n t r e l l . 3$ The results of the present calculations support the explanation proposed by Galbraith and $C a n t r e l l 3$ for collisionless multiphoton dissociation of $S F 6$ by $C O 2$ laser radiation.

Description

$1$ W. B. Person and J. Overend, J. Chem. Phys. (in press, 1977). $2$ K. T. Hecht, J. Mol. Spectrose. 5, 355 (1960). $3$ C. D. Cantrell and H. W. Galbraith, Opt. Commun. 18, 513 (1976). C. C. Jensen and W. B. Person had been Visiting Scientists at the Los Alamos Scientific Laboratory during the summer of 1976.

Author Institution: Department of Chemistry, Massachusetts Institute of Technology; Department of Chemistry, University of Florida; Theoretical Division, Los Alamos Scientific Laboratory; Department of Chemistry, University of Minnesota

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http://hdl.handle.net/1811/10080

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Abstracts of OSU International Symposium on Molecular Spectroscopy 1970-1979

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