General derivative relations for anharmonic force fields
Allen, W. D., Czászár, A. G., Szalayand, V. and Mills, I. (1996) General derivative relations for anharmonic force fields. Journal of Molecular Physics, 89 (5). pp. 1213-1221. ISSN 0026-8976
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To link to this item DOI: 10.1080/002689796173138
The brace notation, introduced by Allen and Csaszar (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.