S. P. Singh, Dhananjai Yadav and Ram Kripal
Calculations of the spin Hamiltonian parameters of d9 complexes of D4h symmetry are performed on the basis of M.O. theory. The expressions contain contribution from crystal field and charge transfer excitation up to third and second order perturbations, respectively. The calculated g and A tensors are compared with the experimental value and the agreement is satisfactory. Finally an analysis of the importance of each contribution to the spin Hamiltonian parameters is discussed for the systems studied.
Keywords: Spin Hamiltonian, covalency, hyperfine tensor, D4h symmetry, molecular orbitals.