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Continuous degeneracy and energy‐localization of molecular orbitals
Author(s) -
England Walter
Publication year - 1971
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.560050608
Subject(s) - degeneracy (biology) , degenerate energy levels , atomic orbital , symmetry (geometry) , molecular orbital , localized molecular orbitals , physics , molecular orbital theory , rotation (mathematics) , quantum mechanics , chemistry , molecular physics , mathematics , molecule , geometry , bioinformatics , biology , electron
The energy‐localization method is examined for continuous degeneracy using a grouptheoretic approach. Conditions for the degenerate orbitals are obtained and an enumeration of symmetry groups where continuous degeneracy may occur is given. It is found that the orbitals may be equivalent under operations not contained in the total symmetry group. An alternative explanation for the free rotation of the lone pairs in F 2 is offered.