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Localized molecular orbitals for multiple bonds in the ZDO approximation: The σ‐π vs. banana bonds dilemma
Author(s) -
Paniagua Juan Carlos,
Moyano Albert,
Tel Luis María
Publication year - 1984
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.560260307
Subject(s) - atomic orbital , degeneracy (biology) , chemistry , mixing (physics) , molecular orbital , total energy , computational chemistry , localized molecular orbitals , molecule , molecular physics , quantum mechanics , physics , valence bond theory , bioinformatics , biology , electron , psychology , displacement (psychology) , psychotherapist
The multiple bond description supplied by localized molecular orbitals obtained within the ZDO approximation is analyzed. In particular, conditions for the appearance of σ‐π separation and of continuous degeneracy of the localization sum against σ‐π mixing are given for two current ZDO energy‐ and density‐localization methods. Likewise, a convenient modification of the latter is presented together with some illustrative examples.