Calculation of bond polarizability parameters of the benzene molecule

The derivatives of the dynamic molecular polarizability tensor with respect to symmetry coordinates for benzene are calculated by a variational method using the CNDO/2 scheme. From these, the bond polarizability parameters are calculated and compared with experimental values, and proved to be a usef...

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Bibliographic Details
Published in:Journal of molecular structure 1997, Vol.410, p.349-352
Main Authors: Stroyer-Hansen, T., Svendsen, E.Nørby
Format: Article
Language:English
Subjects:
Benzene
Bond polarizability
CNDO/2
Dynamic
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Summary:The derivatives of the dynamic molecular polarizability tensor with respect to symmetry coordinates for benzene are calculated by a variational method using the CNDO/2 scheme. From these, the bond polarizability parameters are calculated and compared with experimental values, and proved to be a useful concept.
ISSN:0022-2860
1872-8014
DOI:10.1016/S0022-2860(96)09582-8