ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
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.
Additional Material:
5 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560370421
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