Molecular orbital calculations on copper chloride complexes

P. Ros; G.C.A. Schuit

doi:10.1007/BF00526005

Molecular orbital calculations on copper chloride complexes

P. Ros, G.C.A. Schuit

Chemical Engineering and Chemistry

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

229 Citations (Scopus)

Abstract

The M.O. calcn. is of the Wolfsberg-Helmholtz type. However, in contrast to the usual empirical detn. of the H11 integrals, these integrals are computed from the wave functions of the free ions. The calcn. is performed on Cu in a tetrahedral, sq. planar and octahedral environment of Cl, the results being compared subsequently. [on SciFinder (R)]

Original language	English
Pages (from-to)	1-12
Number of pages	12
Journal	Theoretica Chimica Acta
Volume	4
Issue number	1
DOIs	https://doi.org/10.1007/BF00526005
Publication status	Published - 1966

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title = "Molecular orbital calculations on copper chloride complexes",

abstract = "The M.O. calcn. is of the Wolfsberg-Helmholtz type. However, in contrast to the usual empirical detn. of the H11 integrals, these integrals are computed from the wave functions of the free ions. The calcn. is performed on Cu in a tetrahedral, sq. planar and octahedral environment of Cl, the results being compared subsequently. [on SciFinder (R)]",

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AU - Ros, P.

AU - Schuit, G.C.A.

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AB - The M.O. calcn. is of the Wolfsberg-Helmholtz type. However, in contrast to the usual empirical detn. of the H11 integrals, these integrals are computed from the wave functions of the free ions. The calcn. is performed on Cu in a tetrahedral, sq. planar and octahedral environment of Cl, the results being compared subsequently. [on SciFinder (R)]

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DO - 10.1007/BF00526005

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JO - Theoretica Chimica Acta

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ER -

Molecular orbital calculations on copper chloride complexes

Abstract

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