Theoretical Compton profile anisotropies in molecules and solids. IV. Parallel-perpendicular anisotropies in alkali fluoride molecules

Robert L. Matcha, Bernard M. Pettitt, B. I. Ramirez, William R. McIntire

Research output: Contribution to journalArticle

8 Scopus citations

Abstract

Calculations of Compton profiles and parallel-perpendicular anisotropies in alkali fluorides are presented and analyzed in terms of molecular charge distributions and wave function character. It is found that the parallel profile associated with the valence pi orbital is the principal factor determining the relative shapes of the total profile anisotropies in the low momentum region.

Original languageEnglish (US)
Pages (from-to)991-996
Number of pages6
JournalThe Journal of Chemical Physics
Volume71
Issue number2
DOIs
StatePublished - Jan 1 1979
Externally publishedYes

ASJC Scopus subject areas

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

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