Pseudopotential calculations: some electronic properties of zinc dichloride

Mark A Ratner, Jules W. Moskowitz, Sid Topiol

Research output: Contribution to journalArticle

14 Citations (Scopus)

Abstract

Ab-initio calculations are performed for the ZnCl2 molecules, employing recently-developed pseudopotential methods. Two separate calculations are discussed, one treating the d-electrons explicitly, the other including the d's in the core. The description of the valence region seems satisfactory, with only negligible errors arising from the use of the pseudopotential. Comparison is made to the photoelectron spectrum, and to the ZnF2 molecule.

Original languageEnglish
Pages (from-to)495-499
Number of pages5
JournalChemical Physics Letters
Volume46
Issue number3
DOIs
Publication statusPublished - Mar 15 1977

ASJC Scopus subject areas

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

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