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Application of the AMO method to non‐alternant systems
Author(s) -
Silberman Z.,
Gershgorn Z.,
Pauncz R.
Publication year - 1968
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.560020404
Subject(s) - azulene , fulvene , atomic orbital , molecular orbital , pairing , computational chemistry , localized molecular orbitals , chemistry , physics , molecule , molecular orbital theory , quantum mechanics , stereochemistry , organic chemistry , superconductivity , electron
The alternant molecular orbital method ( AMO ) is more efficient if the molecular orbitals are chosen in an optimal way. A method is given of how to determine the most effective pairing scheme and how to choose the starting molecular orbitals. Applications to non‐alternant systems (fulvene and azulene) show that one can achieve substantial improvement in the energy by determining the best MO's .