密度泛函理论方法研究双核铜化合物的磁性和自旋密度分布

The Studies of Density Functional Theory on Magnetismand Spin Density Distribution of a Binuclear Copper Complex

Magnetic coupling constants J between Cu ions and spin density map for a binuclear complex Cu2(2,2′ bpy)2(4,4′ bpy)2L2 have been calculated by the combination of the broken symmetry approach with the spin project method under the DFT framework and the effect of nonorthogonality between magnetic α and β orbitals in the broken symmetry solution. The result indicates that using SV/SVP basis sets in the calculation of Gaussian 98 is much better than using LanL2DZ pseudo potential function in above system. It is interesting that calculated J value is quite near to the experimental value in the studies of magnetic susceptibility.

Magnetic coupling constants J between Cu ions and spin density map for a binuclear complex Cu-2(2, 2'-bpy)2(4, 4'-bpy)(2)L-2 have been calculated by the combination of the broken symmetry approach with the spin project method under the DFT framework and the effect of nonorthogonality between magnetic a and 6 orbitals in the broken symmetry solution. The result indicates that using SV/SVP basis sets in the calculation of Gaussian 98 is much better than using LanL2DZ pseudo-potential function in above system. It. is interesting that calculated J value is quite near to the experimental value in the studies of magnetic susceptibility.