The total Position Spread in mixed‐valence compounds: A study on the H4+ model system
The total Position Spread in mixed‐valence compounds: A study on the H4+ model system
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混合价化合物中的总位置分布：H4+模型系统的研究
DOI：
10.1002/jcc.23557
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发表时间：
2014
影响因子：
3
通讯作者：
T. Leininger
中科院分区：
文献类型：
--
作者：
G. L. Bendazzoli;Muammar El Khatib;S. Evangelisti;T. Leininger
在混合价模型系统中研究了总位置扩散（TPS）张量的行为，TPS张量是总位置算符的二阶矩累积量。该系统由两个相距D的H2分子组成。如果D大于约4玻尔，则单电离系统显示混合价特征。结果表明，TPS的幅度有一个很强的峰值在避免交叉的区域。我们相信TPS可以成为描述实际混合价化合物中电子行为的有力工具。© 2014 Wiley Periodicals，Inc.
The behavior of the Total Position Spread (TPS) tensor, which is the second moment cumulant of the total position operator, is investigated in the case of a mixed‐valence model system. The system consists of two H2 molecules placed at a distance D. If D is larger than about 4 bohr, the singly ionized system shows a mixed‐valence character. It is shown that the magnitude of the TPS has a strong peak in the region of the avoided crossing. We believe that the TPS can be a powerful tool to characterize the behavior of the electrons in realistic mixed‐valence compounds. © 2014 Wiley Periodicals, Inc.