Theoretical Studies on Magnetic Interactions of Dichromium Tetraacetate by Using Hybrid Density Functional Method

摘要

The hybrid parameters of the density functional theory (DFT) for the open shell system in terms of the effective exchange integrals (J_(ab)) By using the parameters, J_(ab) value for Cr_2(O_2CCH_3)_4(H_2O)_2 are calculated and Cr-Cr direct exchange interaction are estimated by using DEF natural orbital (DNO) CAS CI method.