Pseudopotential calculations. IV. Some results for zinc difluoride

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

doi:10.1002/qua.560120856

Pseudopotential calculations. IV. Some results for zinc difluoride

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

^*Corresponding author for this work

Chemistry

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8 Scopus citations

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 a_2u nonbonding orbital.

Original language	English (US)
Pages (from-to)	493-499
Number of pages	7
Journal	International Journal of Quantum Chemistry
Volume	12
Issue number	11 S
DOIs	https://doi.org/10.1002/qua.560120856
State	Published - Jan 1 1977

ASJC Scopus subject areas

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

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10.1002/qua.560120856

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title = "Pseudopotential calculations. IV. Some results for zinc difluoride",

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.",

author = "Ratner, {Mark A.} and Sid Topiol and Moskowitz, {J. W.}",

year = "1977",

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AU - Ratner, Mark A.

AU - Topiol, Sid

AU - Moskowitz, J. W.

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N2 - 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.

AB - 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.

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Pseudopotential calculations. IV. Some results for zinc difluoride

Abstract

ASJC Scopus subject areas

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