Comparison of the electron localization function and deformation electron density maps for selected earth materials

G. V. Gibbs, D. F. Cox, N. L. Ross, T. D. Crawford, R. T. Downs, J. B. Burt

Research output: Contribution to journalArticle

8 Scopus citations

Abstract

The electron localization function (ELF) and experimental and theoretical deformation electron density maps are compared for several earth materials and one representative molecule. The number and arrangement of the localized one-electron probability density domains generated in a mapping of the ELF correspond to the number and arrangement of the localized electron density domains generated in a mapping of the deformation electron density distribution, a correspondence that suggests that the two fields are homeomorphically related. As a homeomorphic relationship has been established previously between the Laplacian of the electron density distribution and the ELF, the relationship suggests that the deformation electron density distribution is also homeomorphically related to the Laplacian of the distribution.

Original languageEnglish (US)
Pages (from-to)10022-10027
Number of pages6
JournalJournal of Physical Chemistry A
Volume109
Issue number44
DOIs
StatePublished - Nov 10 2005

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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