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Theoretical Investigations of the g ‐Factors and Hyperfine Structure Constants for a Tetragonal Co 2+ Centre in NH 4 Cl Crystal
Author(s) -
Wu ShaoYi,
Zheng WenChen
Publication year - 2000
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/(sici)1521-3951(200008)220:2<979::aid-pssb979>3.0.co;2-c
Subject(s) - hyperfine structure , tetragonal crystal system , electron paramagnetic resonance , perturbation (astronomy) , crystal (programming language) , spectral line , polarization (electrochemistry) , atomic physics , chemistry , crystal structure , condensed matter physics , crystallography , physics , nuclear magnetic resonance , quantum mechanics , computer science , programming language
The EPR g ‐factors g ∥ , g ⟂ and hyperfine structure constants A ∥ , A ⟂ for a tetragonal Co 2+ centre, i.e., Co(H 2 O) 2 Cl 4 centre, in NH 4 Cl crystal are calculated from the perturbation formulas based on a cluster approach. In these formulas, the parameters related to the contributions from the configuration interaction, the covalency effect and the low‐symmetry crystal field can be obtained from the optical spectra and the structural model and data of the studied system. The core polarization constant κ in the calculation formulas of hyperfine constants is used as an adjustable parameter. The calculated results are in good agreement with the observed values.