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Molecular orbital approach of antiferromagnetic coupling in linear chains AMCl 3 with M V, Mn, and Ni and A Cs or N(CH 3 ) 4
Author(s) -
Charlot M.F.,
Girerd J.J.,
Kahn O.
Publication year - 1978
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.2220860208
Subject(s) - antiferromagnetism , atomic orbital , molecular orbital , hamiltonian (control theory) , exchange interaction , chemistry , ion , electron , singlet state , slater type orbital , condensed matter physics , coulomb , physics , atomic physics , molecular orbital theory , ferromagnetism , quantum mechanics , molecule , excited state , mathematics , mathematical optimization
The antiferromagnetic contribution J AF to the magnetic exchange interaction parameter J defined by the HDVV spin Hamiltonian is calculated in linear chains AMCl 3 (M = V, Mn, and Ni; A = Cs or N(CH 3 ) 4 ) using a model described in a previous paper. Each of the N coupled transition ions possesses n unpaired electrons and its ground term is an orbital singlet. J AF is then expressed by J AF = — where S μμ is the overlap integral between two magnetic orbitals of the same symmetry μ centred on nearest‐neighbour transition ions and Δ μ is the width of the molecular orbital band built from these magnetic orbitals. Δ μ is obtained by an extended Hückel calculation with charge iteration and Madelung correction for the potential. S μμ is calculated by applying the Wolfsberg‐Helmholz approximation to the magnetic orbitals. The calculated values of J AF are compared to the experimental J values. They have the good order of magnitude and their relative order agree with the experimental data.