Extremal off-diagonal force constants for molecular vibrations
โ Scribed by D.E. Freeman
- Publisher
- Elsevier Science
- Year
- 1971
- Tongue
- English
- Weight
- 400 KB
- Volume
- 8
- Category
- Article
- ISSN
- 0009-2614
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โฆ Synopsis
Simple formulae are derived for the n(n -1) stationary values of any off-d.iagonaI force constant in the nth order secular equation for molecular vibrations. The corresponding values of the related pair of diagonal force constants and the properties of the normal coordinate transformation are also given.
๐ SIMILAR VOLUMES
The complete force constant matrices of a set of 50 aliphatic and aromatic hydrocarbons are calculated at the density functional theory ลฝ . B3LYPr6แ31 q G d, p and semiempirical PM3 levels of theory. After transformation from Cartesian to nonredundant internal coordinates, the errors in the semiempi
The singularity of the jacobian, recently claimed by Cans to result in the extremal property that infinite values be taken by the partial derivatives of aU the diagonal for;z constants w%h respect to any gi%vven off-diagonai force constant, is shown to be consistent with finite values of all the par