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Spin resolved electron number distribution functions: How spins couple in real space

机译:自旋解析的电子数分布函数:自旋如何在真实空间中耦合

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摘要

The probabilities of finding arbitrary partitions of the N~(alpha)m_s=1/2 and N_(beta)m_s= -1/2 electrons of a molecule into m arbitrary regions that exhaust the physical space are developed and computed, both for atomic and electron localization function basins, in a number of test systems. These spin resolved electron number distribution functions provide access to the coarse-grained distribution of spins in space even for singlet states, a nontrivial result. It is found that atoms within molecules partially retain their in vacuo preferences for certain spin configurations. This may lead to long range spin coupling among basins. An aufbaulike rule favoring spin coupling, particularly for Hartree-Fock wave functions, has also been found.
机译:对于原子,开发并计算了找到一个分子的N〜αm_s= 1/2和N_βm_s= -1/2电子的任意分区到耗尽物理空间的m个任意区域的概率。和电子定位功能盆,在许多测试系统中。这些自旋解析的电子数分布函数即使在单重态下也可以访问空间中自旋的粗粒度分布,这是不平凡的结果。发现对于某些自旋构型,分子内的原子部分保留其在真空中的偏好。这可能导致盆地之间发生长距离自旋耦合。还发现了一个有利于自旋耦合的aufbaulike规则,特别是对于Hartree-Fock波函数。

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