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Computer generation of the symmetry elements of nonrigid molecules
Author(s) -
Balasubramanian K.
Publication year - 1983
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540040304
Subject(s) - wreath product , formalism (music) , symmetry (geometry) , supersonic speed , molecule , symmetry group , group theory , computational chemistry , physics , computer science , product (mathematics) , theoretical physics , chemistry , mathematics , pure mathematics , quantum mechanics , geometry , thermodynamics , musical , art , visual arts
Algorithms and computer programs are developed for generating the symmetry elements of nonrigid molecules. These programs are based on the wreath product formalism for the symmetry groups of nonrigid molecules developed by the present author. Several examples are given to illustrate the procedures. Applications to weakly bound van der Waal complexes synthesized by supersonic beam expansion are also presented.