Analysis of difference two‐electron density matrix between two states of magnetic molecules
Analysis of difference two‐electron density matrix between two states of magnetic molecules
复制标题
磁性分子两种态间双电子密度差矩阵分析
DOI：
10.1002/qua.10014
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发表时间：
2001
影响因子：
2.2
通讯作者：
K. Yamaguchi
中科院分区：
文献类型：
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作者：
D. Yamaki;H. Nagao;K. Yamaguchi
以前，基于双电子密度矩阵（2-DM）的方法已被用来获得与电子相关的化学解释。在该方法中，2-DM由其自然双生子扩展。这些自然的双生子被可视化，以获得它们的化学解释。电子态被理解为具有两个电子的各种相关性的孪态的集合。在这项工作中，以前的2-DM为基础的方法的扩展描述比较系统的两个状态。在该方法中，使用两个状态之间的差2-DM而不是2-DM本身。示出了该方法对反式丁二烯和三亚甲基甲烷的应用。© 2001年约翰威利父子公司国际量子化学杂志，2001年
Previously, a method based on the two-electron density matrix (2-DM) has been used to obtain chemical interpretations with electron correlations. In the method, a 2-DM is expanded by its natural geminals. These natural geminals are visualized to obtain their chemical interpretations. An electronic state is understood as the set of geminals that have various correlations of two electrons. In this work, a extension of previous 2-DM-based method is described to compare two states of a system. In this method, the difference 2-DM between the two states is used instead of 2-DM itself. The applications of the method to trans-butadiene and trimethylene methane are shown. © 2001 John Wiley & Sons, Inc. Int J Quantum Chem, 2001
D. Yamaki：“磁性分子的二体电子密度和波函数的可视化”Int。
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