Theoretical studies of the local structures and electron paramagnetic resonance parameters for Cu2+ center in Zn(C3H3O4)2(H2O)2 single crystal

Abstract

The electron paramagnetic resonance (EPR) parameters (g factors gxx, gyy, gzz and hyperfine structure constants Axx, Ayy, Azz) are interpreted by taking account of the admixture of d-orbitals in the ground state wave function of the Cu2+ ion in a Zn(C3H3O4)2(H2O)2 (DABMZ) single crystal. Based on the calculation, local structural parameters of the impurity Cu2+ center were obtained (i.e. Ra≈1.92 Å, Rb≈1.96 Å, Rc≈1.99 Å). The theoretical EPR parameters based on the above Cu2+−O2− bond lengths in the DABMZ crystal show good agreement with the observed values and some improvements have been made as compared with those in the previous studies.