Topology of spin Hamiltonian and crystal field tensors for Mn2+ in ZnSeO4·6H2O crystal

The expansion of the {B2} and {B4} tensors of the spin Hamiltonian (SH) for Mn2+ (6S-state) is performed in terms of the irreducible tensor products {VL1 ⊗VL2}2 and {VL1 ⊗VL2}4 of the crystal field (CF) tensors {VL1} and {VL2}. The EPR spectra of Mn2+ in the ZnSeO4·6H2O crystal are studied and the SH tensors {B2} and {B4} are calculated. The tensors {V4⊗V4}2 and {V4⊗V4}4 are computed using the point-charge model (PCM) of the [Zn(H2O)6] complex with the C2 symmetry and are compared with the SH tensors {B2} and {B4}, respectively. The correct signs of the elements and the pseudo-symmety axes of the tensors are obtained both for the {B2} tensor and {V4⊗V4}2 and for the {B4} tensor and {V4⊗V4}4. It is concluded that the irreducible tensor products {V4⊗V4}2 and {V4⊗V4}4 provide the predominant contribution respectively to the SH tensors {B2} and {B4} of Mn2+. © 1994 Springer