| 分子磁性的量子化学研究进展 |
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| 引用本文： | 任杰,陈志达.分子磁性的量子化学研究进展[J].无机化学学报,2002,18(8):753-760. |
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| 作者姓名： | 任杰 陈志达 |
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| 作者单位： | 北京大学化学与分子工程学院,稀土材料化学及应用国家重点实验室,北京,100871 |
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| 基金项目： | 国家自然科学基金资助项目(No.29831010，20023005)，国家重点基础研究发展规划基金资助课题(No.G1998061305) |
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| 摘 要： | 本文概述了研究分子磁性的量子化学方法和研究进展。首先介绍分子磁性研究中的量子化学原理和所使用计算方法,总结了有代表性的自由基、自由基-金属配合物、桥联多核过渡金属配合物等分子磁性的研究情况,并对今后研究分子磁性的量子化学方法作了展望。
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| 关 键 词： | 分子磁性 量子化学 |
| 修稿时间： | 2002年2月21日 |
Progress in Quantum Chemistry Studies on Molecular Magnetism |
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| REN Jie and CHEN Zhi-Da.Progress in Quantum Chemistry Studies on Molecular Magnetism[J].Chinese Journal of Inorganic Chemistry,2002,18(8):753-760. |
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| Authors: | REN Jie and CHEN Zhi-Da |
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| Institution: | State Key Laboratory of Rare Earth Materials Chemistry and Applications, College of Chemistry and Molecular Engineering, Peking University, Beijing 100871 and State Key Laboratory of Rare Earth Materials Chemistry and Applications, College of Chemistry and Molecular Engineering, Peking University, Beijing 100871 |
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| Abstract: | The recent progress in quantum chemistry studies on molecular magnetism is outlined. The relative theoretical background on molecular magnetism is briefly introduced. Two convenient computational methods in quantum chemistry for theoretical studies on magnetic coupling interaction, i.e. Broken Symmetry Approach combined with Density Functional Theory and Post-HF method are reviewed. Theoretically investigated results for several typical magnetic molecular systems are enumerated. Finally, prospect of theoretical studies on molecular magnetism is presented. |
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| Keywords: | molecular magnetism quantum chemistry |
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