| 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 |
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| 引用本文： | 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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| 作者姓名： | 张义权 罗成林 余智 |
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| 作者单位： | 1. 南京师范大学物理科学与技术学院,南京,210097
2. 南京大学配位化学国家重点实验室,配位化学国家研究所,南京,210093 |
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| 基金项目： | 国家自然科学基金资助项目(No.G20001004,19835050)。 |
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| 摘 要： | 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.
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| 关 键 词： | 密度泛函 自旋离域 自旋密度 分子磁性 |
| 修稿时间： | 2002年6月4日 |
The Studies of Density Functional Theory on Magnetism and Spin Density Distribution of a Binuclear Copper Complex |
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| ZHANG Yi-Quan,LUO Cheng-Lin and YU Zhi.The Studies of Density Functional Theory on Magnetism and Spin Density Distribution of a Binuclear Copper Complex[J].Chinese Journal of Inorganic Chemistry,2002,18(11):1147-1150. |
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| Authors: | ZHANG Yi-Quan LUO Cheng-Lin and YU Zhi |
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| Institution: | College of Physical Science and Technology, Nanjing Normal University, Nanjing 210097,College of Physical Science and Technology, Nanjing Normal University, Nanjing 210097 and State Key Laboratory of Coordination Chemistry, Coordination Chemistry Institute, Nanjing University, Nanjing 210093 |
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| Abstract: | |
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| Keywords: | density functional theory spin delocalization spin density molecular magnetism |
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