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Force constants and molecular potential functions in redundant coordinates

Authors
Journal
Journal of Molecular Structure
0022-2860
Publisher
Elsevier
Publication Date
Volume
131
Identifiers
DOI: 10.1016/0022-2860(85)87036-8

Abstract

Abstract An analysis is given of problems arising in the theory of molecular vibrations in redundant (dependent) coordinates. Any force constant matrix in redundant coordinates is shown to correspond to the potential function, which is transformed into the exact molecular potential energy function when account is taken of connections between coordinates.

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