Intermolecular interactions: biorthogonal perturbation theory revisited

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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

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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