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Calculation of intramolecular force fields from second-derivative tensors

โœ Scribed by Jorge M. Seminario

Publisher
John Wiley and Sons
Year
1996
Tongue
English
Weight
480 KB
Volume
60
Category
Article
ISSN
0020-7608

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โœฆ Synopsis

A practical procedure (FUERZA) to obtain internal force constants from Cartesian second derivatives (Hessians) is presented and discussed. It allows a systematic analysis of pair atomic interactions in a molecular system, and it is fully invariant to the choice of internal coordinates of the molecule. Force constants for bonds or for any pair of atoms in general are defined by means of the eigenanalysis of their pair interaction matrix. Force constants for the angles are obtained from their corresponding two-pair interaction matrices of the two bonds or distances forming the angle, and the dihedral force constants are similarly obtained using their corresponding three-pair interaction matrices.

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