Non-orthogonal localized orbitals to study delocalization effects

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Abstract

A theorem is proven showing that one can always fin d a special non-orthogonal set of localized orbitals each of which contains only one of a starting set of approximate occupied orbitals (e.g., bonding orbitals of some subunits). A method of a posterior determination and a specific perturbation theory for such orbitals are described.

Original languageEnglish
Pages (from-to)390-394
Number of pages5
JournalChemical Physics Letters
Volume89
Issue number5
DOIs
Publication statusPublished - Jul 2 1982

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orbitals
fins
theorems
perturbation theory

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Condensed Matter Physics
  • Atomic and Molecular Physics, and Optics
  • Surfaces and Interfaces

Cite this

Non-orthogonal localized orbitals to study delocalization effects. / Mayer, I.

In: Chemical Physics Letters, Vol. 89, No. 5, 02.07.1982, p. 390-394.

Research output: Contribution to journalArticle

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