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General algebraic expressions of totally symmetric potential functions for AX n ( n = 3,4) molecules
Author(s) -
Ischtwan Josef,
Peyerimhoff Sigrid D.
Publication year - 1993
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560450505
Subject(s) - algebraic number , molecule , chemistry , physics , algebraic expression , computational chemistry , mathematics , quantum mechanics , mathematical analysis
The integrity bases for representations of the nuclear permutation groups S n ( n = 3,4) in the space of internal coordinates describing AX n molecules are determined. This allows optimal expressions of the molecular potential energy functions in terms of internal coordinates that are totally symmetric with respect to permutations of indistinguishable nuclei. © 1993 John Wiley & Sons, Inc.