Localized orbitals and the Fermi hole

Journal Article (Journal Article)

The relationship between localized orbitals and the Fermi hole is demonstrated with contour maps of the Fermi hole in the water molecule. These contour maps indicate the presence of regions in which the Fermi hole is relatively stable, regions in which the shape of the Fermi hole changes rapidly, and regions in which the Fermi hole follows the probe electron smoothly. If a single orbital dominates any region of space, the Fermi hole resembles that orbital for any position of the probe electron in the dominated region. © 1982 Springer-Verlag.

Full Text

Duke Authors

Cited Authors

  • Luken, WL; Beratan, DN

Published Date

  • May 1, 1982

Published In

Volume / Issue

  • 61 / 3

Start / End Page

  • 265 - 281

Electronic International Standard Serial Number (EISSN)

  • 1432-2234

International Standard Serial Number (ISSN)

  • 0040-5744

Digital Object Identifier (DOI)

  • 10.1007/BF00550971

Citation Source

  • Scopus