Theoretical studies of the local structures and electron paramagnetic resonance parameters for Cu center in Zn(C 3 H 3 O 4 ) 2 (H 2 O) 2 single crystal.

The electron paramagnetic resonance (EPR) parameters (gfactorsgxx,gyy,gzzand hyperfine structure constantsAxx,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. [ABSTRACT FROM AUTHOR]