Generalized spin orbital calculations of spin-frustrated molecules
Generalized spin orbital calculations of spin-frustrated molecules
复制标题
自旋受阻分子的广义自旋轨道计算
DOI：
10.1002/qua.1408
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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;Y. Shigeta;S. Yamanaka;H. Nagao;K. Yamaguchi
由于自旋挫败，在 UHF 近似下很难考虑包含奇数自旋位点的闭链。广义 HF (GHF) 方法处理 ψαα+ψββ 形式的广义自旋轨道 (GSO)，可以提供具有非共线自旋构型的特征电子态。在本文中，针对包含奇数个自旋位点的闭链，导出了基于 GHF 解的有效交换积分（ Jab 值）的显式表达式。 Jab 值是针对简单系统（例如等边三角形 H3、等边五边形 H5 等）计算的。此外，利用电子相关性可视化方法讨论了H3分子的自旋相关性和电子相关性。 © 2001 John Wiley & Sons, Inc. Int J Quantum Chem，2001
It is difficult to consider the closed chain which contains odd-number spin sites under the UHF approximation because of the spin frustration. The generalized HF (GHF) method, which deals with generalized spin orbitals (GSO) of the form ϕαα+ϕββ, can provide a characteristic electronic state with noncollinear spin configuration. In this article, explicit expressions of effective exchange integrals ( Jab values) based on GHF solutions were derived for the closed chain which contains odd-number spin sites. The Jab values were calculated for simple systems such as equilateral triangular H3, equilateral pentagonal H5, and so on. Furthermore, spin correlations and electron correlations of the H3 molecule are discussed by using visualization methods for electron correlations. © 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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