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Localization in aromatic and conjugated hydrocarbons. Shape studies on canonical PPP one‐electron eigenfunctions
Author(s) -
Pipek J.,
Varga I.,
Nagy T.
Publication year - 1990
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.560370421
Subject(s) - delocalized electron , eigenfunction , atomic orbital , conjugated system , eigenvalues and eigenvectors , electron , chemistry , molecule , electron localization function , wave function , computational chemistry , molecular physics , chemical physics , physics , quantum mechanics , organic chemistry , polymer
The localization properties of the π‐electron system of some aromatic and conjugated hydrocarbon molecules have been investigated. The π orbitals have been obtained using a standard PPP ‐ SCF procedure. The shape analysis was carried out using the novel concept of the relation between the localization measure and structural entropy. According to our investigations the π‐electron system of these aromatic molecules is more localized than expected. The eigenstates seem to show one‐dimensional characteristics with a decay rate generally faster than exponential. Linear chains, on the other hand, have rather delocalized orbitals. As a byproduct we have found that in certain systems some states exhibit step‐function–like behavior, similar to bond‐centered charge density waves.