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Calculation of systems involving strong delocalized bonds within a modified PCILO framework. I. Valence‐bond PCILO method
Author(s) -
Lochmann R.,
Weller Th.
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.560250303
Subject(s) - chemistry , delocalized electron , valence bond theory , superposition principle , perturbation (astronomy) , valence (chemistry) , computational chemistry , physics , molecule , molecular orbital , quantum mechanics , organic chemistry
In describing mesomer structures by the original PCILO method several problems may occur because of the use of localized bonds. A so‐called VB‐PCILO including a superposition of several mesomer boundary structures in the CI perturbation treatment will be proposed.