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Graph theory of molecular orbitals beyond tight‐binding approximation
Author(s) -
Zhou Zhongxiang
Publication year - 1988
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.560340403
Subject(s) - atomic orbital , molecular orbital , homogeneous space , computational chemistry , molecular orbital theory , graph theory , molecule , graph , slater type orbital , physics , chemistry , mathematics , quantum mechanics , combinatorics , geometry , electron
The graph theory of molecular orbitals including second neighbor interactions (η) is considered here. Graphical methods of getting the characteristic polynomial for the π system of a conjugated molecule are given. It is shown that the characteristic polynomial can be factorized if there are symmetries in the molecule.