Localized bond orbitals and the correlation problem - III. Energy up to the third-order in the zero-differential overlap approximation. Application to σ-electron systems

S. Diner, J. P. Malrieu, F. Jordan, M. Gilbert

Research output: Contribution to journalArticle

293 Citations (Scopus)

Abstract

Formulas are given allowing the calculation of electronic molecular energy up to the third-order in a perturbation theory using fully localized bond orbitals with zero differential overlap between them. The method is applied to small molecules using the CNDO approximations of Pople and Segal.

Original languageEnglish (US)
Pages (from-to)100-110
Number of pages11
JournalTheoretica Chimica Acta
Volume15
Issue number2
DOIs
StatePublished - Jan 1 1969
Externally publishedYes

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Molecular electronics
molecular electronics
perturbation theory
Electrons
orbitals
Molecules
approximation
molecules
electrons
energy

All Science Journal Classification (ASJC) codes

  • Chiropractics

Cite this

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Localized bond orbitals and the correlation problem - III. Energy up to the third-order in the zero-differential overlap approximation. Application to σ-electron systems. / Diner, S.; Malrieu, J. P.; Jordan, F.; Gilbert, M.

In: Theoretica Chimica Acta, Vol. 15, No. 2, 01.01.1969, p. 100-110.

Research output: Contribution to journalArticle

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AU - Gilbert, M.

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