Generalized Perturbational Molecular Orbital (PMO) Theory

Dong Seo, Garegin Papoian, Roald Hoffmann

Research output: Contribution to journalArticle

10 Citations (Scopus)

Abstract

The useful perturbation expressions for wave functions and energies that are needed in perturbational molecular orbital (PMO) theory are rederived and generalized in two aspects: First, degenerate systems now can be treated in a systematic manner, as in the case of nondegenerate systems. Second, the new expressions can cope with complex wave functions. Two examples of applications to degenerate systems are given to show the qualitative and quantitative utility of the new expressions.

Original languageEnglish (US)
Pages (from-to)408-420
Number of pages13
JournalInternational Journal of Quantum Chemistry
Volume77
Issue number1
StatePublished - Mar 5 2000
Externally publishedYes

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Molecular orbitals
Wave functions
molecular orbitals
wave functions
perturbation
energy

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Generalized Perturbational Molecular Orbital (PMO) Theory. / Seo, Dong; Papoian, Garegin; Hoffmann, Roald.

In: International Journal of Quantum Chemistry, Vol. 77, No. 1, 05.03.2000, p. 408-420.

Research output: Contribution to journalArticle

Seo, Dong ; Papoian, Garegin ; Hoffmann, Roald. / Generalized Perturbational Molecular Orbital (PMO) Theory. In: International Journal of Quantum Chemistry. 2000 ; Vol. 77, No. 1. pp. 408-420.
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