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General Derivative Relations for Anharmonic Force Fields

W. Allen
A. Császár
V. Szalay
Journal / Anthology

Molecular Physics
Year: 1996
Volume: 89
Issue: 5
Page range: 1213-1221

The brace notation, introduced by Allen and Csazar (1993, J. chem Phys., 98, 2983), provides a simple and compact way to deal with derivatives of arbitrary non-tensorial quantities. One of its main advantages is that it builds the permutational symmetry of the derivatives directly into the formalism. The brace notation is applied to formulate the general nth-order Cartesian derivatives of internal coordinates, and to provide closed forms for general, nth-order transformation equations of anharmonic force fields, expressed as Taylor series, from internal to Cartesian or normal coordinate spaces.

*Science > Physics > Nuclear and Particle Physics