Pseudopotential calculations. IV. Some results for zinc difluoride

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

Research output: Contribution to journalArticle

8 Citations (Scopus)

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

Fingerprint

difluorides
Molecular electronics
Fluorides
Molecular structure
pseudopotentials
Electronic structure
Zinc
Chlorides
zinc
molecular electronics
halides
fluorides
chlorides
electronic structure
orbitals

ASJC Scopus subject areas

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

Cite this

Pseudopotential calculations. IV. Some results for zinc difluoride. / Ratner, Mark A; Topiol, Sid; Moskowitz, J. W.

In: International Journal of Quantum Chemistry, Vol. 12, No. 11 S, 1977, p. 493-499.

Research output: Contribution to journalArticle

Ratner, Mark A ; Topiol, Sid ; Moskowitz, J. W. / Pseudopotential calculations. IV. Some results for zinc difluoride. In: International Journal of Quantum Chemistry. 1977 ; Vol. 12, No. 11 S. pp. 493-499.
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