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Expressions have been derived for the spin Hamiltonian parameters g∥, g⊥, A, and B for Cu24 with a sixfold coordination and having a tetragonal distortion with the unpaired electron in a predominantly d3z2−r2 orbital, using LCAO-MO scheme. Overlap integrals have been considered in treating σ bonds. The theory has been applied to [CuCl4 · 2NH3]2− complex in ND4 Cl single crystal. It is found that this complex exhibits strong out of plane π bonding.
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Narayana et al. (1973) studied this question.
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