Describing van der Waals interaction in diatomic molecules with generalized gradient approximations: The role of the exchange functional

Yingkai Zhang, Wei Pan, Weitao Yang

Research output: Contribution to journalArticlepeer-review

Abstract

Generalized gradient approximations have been used to calculate the potential energy curves for six rare gas diatomic molecules. Several generalized gradient approximations are found to provide a good description of binding in these diatomic molecules and show a significant improvement over the local density approximation in the prediction of bond lengths and dissociation energies. It is shown here that the behavior of an exchange functional in the region of small density and large density gradient plays a very important role in the ability of the functional to describe this type of van der Waals attraction.

Original languageEnglish (US)
Pages (from-to)7921-7925
Number of pages5
JournalJournal of Chemical Physics
Volume107
Issue number19
DOIs
StatePublished - Nov 15 1997

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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