Computation of the Two‐Centre Molecular Integrals Involved in the Exchange Interaction Between Ligand and Metal Electrons for the [VF 6 ] 4−  Cluster in KMgF 3 | Zendy

Emery J. | Zendy; Fayet J. C. | Zendy

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Computation of the Two‐Centre Molecular Integrals Involved in the Exchange Interaction Between Ligand and Metal Electrons for the [VF 6 ] 4− Cluster in KMgF 3

Author(s) -

Emery J.,

Fayet J. C.

Publication year - 1976

Publication title -

physica status solidi (b)

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.51

H-Index - 109

eISSN - 1521-3951

pISSN - 0370-1972

DOI - 10.1002/pssb.2220750127

Subject(s) - electron , atomic orbital , cluster (spacecraft) , molecular orbital , atomic physics , ligand (biochemistry) , configuration interaction , physics , metal , electron configuration , chemistry , computation , coupled cluster , exchange interaction , matrix (chemical analysis) , molecular physics , molecule , condensed matter physics , quantum mechanics , computer science , excited state , biochemistry , receptor , organic chemistry , algorithm , ferromagnetism , chromatography , programming language

In order to make an advance in the analysis of recent Spectroscopie studies on the [VF 6 ] 4− cluster the matrix elements are computed involved in the exchange interaction between the electrons of the metal and the electrons of the ligand, when a molecular orbital model is used. In comparison with [NiF 6 ] 4− and apart differences arising from different electronic configuration, the widely spread atomic orbitals of V 2+ result in a noticeably larger interaction.

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