Molecular point symmetry and the phase of the electronic wave function: Tools for the prediction of critical points of potential energy surfaces | Zendy

Mezey Paul G. | Zendy

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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.

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