Delocalization corrections to the strictly localized molecular orbitals: A linearized SCF approximation

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Abstract

An explicit formula is derived for calculating the delocalization corrections (tails) to be added to the strictly localized bond orbitals. It was obtained by solving analytically the SCF problem for the interbond interactions in a linearized approximation. The model calculations at the CNDO/2 level show that this simple approach is sufficient to account for the molecular conformations.

Original languageEnglish
Pages (from-to)603-607
Number of pages5
JournalTheoretica chimica acta
Volume59
Issue number6
DOIs
Publication statusPublished - Nov 1 1981

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Keywords

  • Delocalization corrections to ∼
  • Localized orbitals
  • Tails of ∼
  • linearized SCF approximation

ASJC Scopus subject areas

  • Chiropractics

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