Theoretical explanation of spin-Hamiltonian parameters and local structure for the orthorhombic MnO2 −4 clusters in K2CrO4 : Mn6 + crystal. (17th December 2017) - Wang, Ning
ABSTRACT: In this paper, the spin-Hamiltonian parameters ( g factors g x, g y, g z and hyperfine structure constants A A x, A y, A z ) and the absorption spectrum of K2 CrO4 : Mn 6 + crystal are theoretically explained by using the high-order perturbation theory, the double-spin-orbit-coupling model theory and the double-mechanism theory (the crystal field mechanism and the charge-transfer (CT) mechanism). The calculation results show that the contribution of the CT mechanism cannot be neglected for Mn 6 + ions in orthorhombic clusters with the ground state . Abstract :