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Influence of ligand spin–orbit coupling to the g ‐shift in NaCl:V 2+ and NaBr:V 2+
Author(s) -
Lei Y.,
Zu X. T.,
Zhao M. G.
Publication year - 2007
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.200642404
Subject(s) - ligand (biochemistry) , spectral line , coupling (piping) , chemistry , spin–orbit interaction , ion , metal , orbit (dynamics) , optical spectra , polyatomic ion , spin (aerodynamics) , atomic physics , molecular orbital , molecular physics , physics , molecule , materials science , condensed matter physics , thermodynamics , biochemistry , receptor , organic chemistry , astronomy , aerospace engineering , engineering , metallurgy
The paper presents a molecular orbital calculation of the optical spectra and g ‐shift in NaCl:V 2+ and NaBr:V 2+ , in which the contribution due to the electrostatic parameter A 0 , 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)