Localization and delocalization: Distinction between through space and through bond interactions

Péter R. Surján, István Mayer, Miklós Kertész

Research output: Contribution to journalArticle

50 Citations (Scopus)

Abstract

We propose a special perturbation formalism based on the local Brillouin theorem to study the effects causing delocalization ("tails") of bond orbitals. Assuming a given one-electron Hamiltonian, an explicit recursion relation is derived for the tails to any order. It permits to distinguish between the "through space" effects caused by the direct interaction of bonds, and the "through bond" ones which appear in higher orders. Application of the results to SCF-type theories indicates that only through space interactions like vicinal ones are orientation sensitive.

Original languageEnglish
Pages (from-to)2454-2459
Number of pages6
JournalThe Journal of Chemical Physics
Volume77
Issue number5
DOIs
Publication statusPublished - Jan 1 1982

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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