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A New Aspect of Jahn‐Teller Effect in the Low‐Spin Ferrihaemoglobin Azide
Author(s) -
Bhattacharyya B. D.
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.2220740231
Subject(s) - jahn–teller effect , tetragonal crystal system , anisotropy , condensed matter physics , coupling (piping) , chemistry , singlet state , spin (aerodynamics) , azide , charge (physics) , physics , materials science , crystallography , atomic physics , crystal structure , quantum mechanics , ion , excited state , thermodynamics , metallurgy , organic chemistry
Considering the more general molecular orbital method of Van Vleck, Stevens, and Bose et al. the ESR g ‐values and the zero‐phonon line structure are discussed for the singlet‐doublet transition in the low‐spin ferrihaemoglobin azide having a predominant tetragonal axial distortion. The model takes into account the anisotropic covalency and the essential features of the Jahn‐Teller effect. Comparison is made with experimental results. The results of correlation between theoretical and experimental g ‐values indicate : (i) there is an appreciable anisotropic covalency overlap of the ligand charges with the charge cloud of the central metal atom; (ii) the coupling between electronic and nuclear motions is moderately strong, and (iii) the g ‐anisotropy ( g x ∼ g y ) has an oscillatory behavior with the degree of Jahn‐Teller coupling.