Pseudopotential calculations. IV. Some results for zinc difluoride

Mark A Ratner, Sid Topiol, J. W. Moskowitz

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Abstract

Recently developed ab initio pseudopotentials are employed to examine the molecular electronic structure of ZnF2 in an LCAO‐HF treatment. Comparison with a previous all‐electron study reveals excellent agreement. Comparison with a pseudopotential treatment of ZnCl2 shows, as expected, that the fluoride is far more ionic than the chloride; this seems to arise largely from more halide participation in the a2u nonbonding orbital.

Original languageEnglish
Pages (from-to)493-499
Number of pages7
JournalInternational Journal of Quantum Chemistry
Volume12
Issue number11 S
DOIs
Publication statusPublished - 1977

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ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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