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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
Abstract 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.