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

Journal Article (Journal Article)

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.

Full Text

Duke Authors

Cited Authors

  • Zhang, Y; Pan, W; Yang, W

Published Date

  • November 15, 1997

Published In

Volume / Issue

  • 107 / 19

Start / End Page

  • 7921 - 7925

International Standard Serial Number (ISSN)

  • 0021-9606

Digital Object Identifier (DOI)

  • 10.1063/1.475105

Citation Source

  • Scopus