Localization and derealization II: Role of overlap in interbond interactions

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Abstract

A special perturbational theory for intramolecular electron derealization is presented taking into account the nonorthogonality of basis orbitals. First, a biorthogonal formulation is proposed in which no series expansion is made for the overlaps. Then a partition of the overlap matrix S is also introduced which permits to incorporate the overlap effects into the perturbational expansion. The latter approach allows to discuss the role of overlap in "through space" and "through bond" interactions causing electron derealization. Both formalisms are illustrated by some numerical examples.

Original languageEnglish
Pages (from-to)5649-5658
Number of pages10
JournalThe Journal of Chemical Physics
Volume80
Issue number11
Publication statusPublished - 1984

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series expansion
partitions
electron scattering
formulations
orbitals
expansion
Electrons
matrices
electrons
interactions

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Localization and derealization II : Role of overlap in interbond interactions. / Mayer, I.; Surján, P.

In: The Journal of Chemical Physics, Vol. 80, No. 11, 1984, p. 5649-5658.

Research output: Contribution to journalArticle

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