Pseudopotential calculations: some electronic properties of zinc dichloride

Mark A Ratner; Jules W. Moskowitz; Sid Topiol

doi:10.1016/0009-2614(77)80638-6

Pseudopotential calculations: some electronic properties of zinc dichloride

Mark A Ratner, Jules W. Moskowitz, Sid Topiol

Northwestern University

Research output: Contribution to journal › Article › peer-review

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 language	English
Pages (from-to)	495-499
Number of pages	5
Journal	Chemical Physics Letters
Volume	46
Issue number	3
DOIs	https://doi.org/10.1016/0009-2614(77)80638-6
Publication status	Published - 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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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.",

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N2 - 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.

AB - 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.

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Pseudopotential calculations: some electronic properties of zinc dichloride

Abstract

ASJC Scopus subject areas

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