Intermolecular interactions

biorthogonal perturbation theory revisited

Research output: Contribution to journalArticle

15 Citations (Scopus)

Abstract

Numerical examples are presented to demonstrate that the biorthogonal formulation of exchange perturbation theory, in contrast with common belief, does not run into difficulties when significant overlap occurs. Previously observed instabilities can be attributed to an improper partitioning of the hamiltonian, which, however, is commonly used in perturbation theories for intermolecular interactions.

Original languageEnglish
Pages (from-to)47-58
Number of pages12
JournalJournal of Molecular Structure: THEOCHEM
Volume226
Issue number1-2
DOIs
Publication statusPublished - Jan 15 1991

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Hamiltonians
perturbation theory
interactions
formulations

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Computational Theory and Mathematics
  • Atomic and Molecular Physics, and Optics

Cite this

Intermolecular interactions : biorthogonal perturbation theory revisited. / Surján, P.; Mayer, I.

In: Journal of Molecular Structure: THEOCHEM, Vol. 226, No. 1-2, 15.01.1991, p. 47-58.

Research output: Contribution to journalArticle

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