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Anharmonic force constant calculations

Hoy, A. R., Mills, I. and Strey, G. (1972) Anharmonic force constant calculations. Molecular Physics, 24 (6). pp. 1265-1290. ISSN 1362-3028

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To link to this article DOI: 10.1080/00268977200102361

Abstract/Summary

The relationship of the anharmonic force constants in curvilinear internal coordinates to the observed vibration-rotation spectrum of a molecule is reviewed. A simplified method of setting up the required non-linear coordinate transformations is described: this makes use of an / tensor, which is a straightforward generalization of the / matrix used in the customary description of harmonic force constant calculations. General formulae for the / tensor elements, in terms of the familiar L matrix elements, are presented. The use of non-linear symmetry coordinates and redundancies are described. Sample calculations on the water and ammonia molecules are reported.

Item Type:Article
Refereed:Yes
Divisions:Faculty of Life Sciences > School of Chemistry, Food and Pharmacy > Department of Chemistry
ID Code:7308
Publisher:Taylor & Francis

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