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Force constants and molecular potential functions in redundant coordinates

✍ Scribed by V.I. Pupyshev; S.V. Krasnoshchiokov; Yu.N. Pannchenko

Publisher
Elsevier Science
Year
1985
Tongue
English
Weight
577 KB
Volume
131
Category
Article
ISSN
0022-2860

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πŸ“œ SIMILAR VOLUMES

Treatment of redundancies among internal
Treatment of redundancies among internal coordinates in optimizing molecular mechanics force constants
✍ K. PalmΓΆ; L. -O. PietilΓ€; S. Krimm πŸ“‚ Article πŸ“… 1992 πŸ› John Wiley and Sons 🌐 English βš– 913 KB

The use of redundant coordinate bases in the construction of molecular mechanics force fields is discussed. It is shown that the intrinsic indeterminacy in a force field in redundant coordinates in general stems from the squares of the fist-order redundancy relations. The necessity to use constraint