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Journal of Chemical Physics / Volume 107 / Issue 19

J. Chem. Phys. 107, 7921 (1997); http://dx.doi.org/10.1063/1.475105 (5 pages)

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

Yingkai Zhang1, Wei Pan1, and Weitao Yang2

1Department of Chemistry, Duke University, Durham, North Carolina 27708
2Department of Chemistry, The Hong Kong University of Science and Technology, Clear Water Bay, Kowloon, Hong Kong

(Received 6 May 1997; accepted 14 August 1997)

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. © 1997 American Institute of Physics.

© 1997 American Institute of Physics

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KEYWORDS and PACS

Keywords

helium neutral molecules, neon, argon, neon compounds, helium compounds, potential energy surfaces, van der Waals forces, density functional theory, bond lengths, dissociation energies

PACS

  • 34.20.Gj

    Intermolecular and atom-molecule potentials and forces

  • 31.15.E-

    Density-functional theory

  • 33.15.Dj

    Interatomic distances and angles

  • 33.15.Fm

    Bond strengths, dissociation energies

ARTICLE DATA

Digital Object Identifier
http://dx.doi.org/10.1063/1.475105

PUBLICATION DATA

ISSN

0021-9606 (print)  
1089-7690 (online)

Publisher

$abstract.society.value is a Member of CrossRef American Institute of Physics

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