General derivative relations for anharmonic force fields

Wessley D. Allen, Attila G. CsÁszÁr, Viktor Szalay, Ian M. Mills

Research output: Contribution to journalArticle

57 Citations (Scopus)

Abstract

The brace notation, introduced by Allen and Császár (1993, J. chem. Phys., 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.

Original languageEnglish
Pages (from-to)1213-1221
Number of pages9
JournalMolecular Physics
Volume89
Issue number5
DOIs
Publication statusPublished - Dec 1 1996

ASJC Scopus subject areas

  • Biophysics
  • Molecular Biology
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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