Abstract
AbstractThe paper presents a molecular orbital calculation of the optical spectra and g ‐shift in NaCl:V2+ and NaBr:V2+, in which the contribution due to the electrostatic parameter A0, the Trees correction, the spin–orbit coupling of the central transition metal ion and the ligand are included. The calculated optical spectra and g ‐shift agree well with the available experimental data. The results show that the contribution due to the 3s of the ligand and the conjunct action between the center metal ion and the ligand can not be neglected. (© 2007 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
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