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Molecular point symmetry and the phase of the electronic wave function: Tools for the prediction of critical points of potential energy surfaces
Author(s) -
Mezey Paul G.
Publication year - 1990
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.560380511
Subject(s) - symmetry (geometry) , intersection (aeronautics) , conical intersection , critical point (mathematics) , point (geometry) , conical surface , wave function , potential energy , physics , function (biology) , phase (matter) , surface (topology) , domain (mathematical analysis) , classical mechanics , theoretical physics , quantum mechanics , geometry , mathematical analysis , mathematics , engineering , evolutionary biology , biology , aerospace engineering
By combining a well‐known theorem of Longuet‐Higgins on the phase changes of electronic wave functions along loops encircling a conical intersection of potential surfaces, and a recently proven “vertical symmetry theorem” on the relative distributions of point symmetry groups and potential surface critical points in configuration space, a new result is obtained, suitable for the prediction of the presence of a critical point within a domain of configurations.