| 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 Magnetism and Spin Density Distribution of a Binuclear Copper Complex |
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| 摘要: |
| 关键词: 密度泛函 自旋离域 自旋密度 分子磁性 |
| 基金项目: |
| Abstract: 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. |
| Keywords: density functional theory spin delocalization spin density molecular magnetism |
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| 张义权,罗成林,余智.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[J].无机化学学报,2002,18(11):1147-1150. |
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