Accessibility navigation

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

Full text not archived in this repository.

It is advisable to refer to the publisher's version if you intend to cite from this work. See Guidance on citing.

To link to this item DOI: 10.1080/00268977200102361


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
Divisions:Life Sciences > School of Chemistry, Food and Pharmacy > Department of Chemistry
ID Code:7308
Publisher:Taylor & Francis

University Staff: Request a correction | Centaur Editors: Update this record

Page navigation