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Mixing of 3d and Excited Orbitals of an Iron Group Ion in a Tetrahedral Field and Its Effect on Orbital Momentum and Spin‐Orbit Coupling Coefficient
Author(s) -
Basu C.,
Majumdar D.,
Ghosh U. S.
Publication year - 1972
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.2220530232
Subject(s) - atomic orbital , excited state , atomic physics , chemistry , non bonding orbital , ion , molecular orbital , crystal field theory , physics , molecular physics , quantum mechanics , molecule , electron , organic chemistry
Mixing of 3d and excited orbitals such as 4p, 4d, and 4f of an ion via crystal field and the effect of this mixing on the orbital moment and the spin‐orbit coupling coefficient have been discussed for the case of iron‐group complexes of tetrahedral coordination. It has been shown that the admixture of excited orbitals to the 3d orbitals effectively reduces the orbital moment and S—O coefficient with respect to the values corresponding to pure 3d orbitals. These reductions have been estimated for different ions of tetrahedral coordination within the framework of crystal field theory. The reduction of the S—O coefficient is found to be larger than that of the orbital moment. It has been inferred that in some of the ions the reductions due to the admixture of excited metal orbitals may not be negligible when compared with those produced by the covalency effect although the latter, in general, causes a larger reduction of the two parameters.