Molecular orbital calculations on copper chloride complexes

P. Ros, G.C.A. Schuit

Research output: Contribution to journalArticleAcademicpeer-review

180 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 languageEnglish
Pages (from-to)1-12
Number of pages12
JournalTheoretica Chimica Acta
Volume4
Issue number1
DOIs
Publication statusPublished - 1966

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Chlorides
Copper
Ions

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Ros, P. ; Schuit, G.C.A. / Molecular orbital calculations on copper chloride complexes. In: Theoretica Chimica Acta. 1966 ; Vol. 4, No. 1. pp. 1-12.
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Molecular orbital calculations on copper chloride complexes. / Ros, P.; Schuit, G.C.A.

In: Theoretica Chimica Acta, Vol. 4, No. 1, 1966, p. 1-12.

Research output: Contribution to journalArticleAcademicpeer-review

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T1 - Molecular orbital calculations on copper chloride complexes

AU - Ros, P.

AU - Schuit, G.C.A.

PY - 1966

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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)]

U2 - 10.1007/BF00526005

DO - 10.1007/BF00526005

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JO - Theoretica Chimica Acta

JF - Theoretica Chimica Acta

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