论文标题

测量原子中的电子运动与动量平衡密度

Measuring correlated electron motion in atoms with the momentum-balance density

论文作者

Todd, Lucy G., Hollett, Joshua W.

论文摘要

引入了相对电子运动的三种新测量:等效性,反侵球和动量平衡。等分是两个电子具有完全相同的动量的概率,而抗粒子的概率是它们的动量完全相反的概率。动量平衡(MB)是等元和反侵蚀剂之间的差异,因此表明在电子系统中是否相等还是相反的动量。还引入了等分线,抗粒细胞和MB密度,这是每个数量的局部贡献。分析了周期表前三行的原子的外推配置相互作用波的MB和MB密度,特别是将电子与相反和平行自旋的相关运动进行对比。相对自旋电子之间的库仑相关性导致等均可能性较高,而平行自旋电子之间的费米相关性导致抗虫的概率较高。鉴于电子存在的局部贡献是核的最小值,并且通常随着与细胞核的距离的增加而增加。费米相关性和库仑相关性(相对自旋电子)对MB的影响之间也有有趣的相似之处。

Three new measures of relative electron motion are introduced: equimomentum, antimomentum, and momentum-balance. The equimomentum is the probability that two electrons have the exact same momentum, whereas the antimomentum is the probability their momenta are the exact opposite. Momentum-balance (MB) is the difference between the equimomentum and antimomentum, and therefore indicates if equal or opposite momentum is more probably in a system of electrons. The equimomentum, antimomentum and MB densities are also introduced, which are the local contribution to each quantity. The MB and MB density of the extrapolated-Full Configuration Interaction wave functions of atoms of the first three rows of the periodic table are analyzed, with a particular focus on contrasting the correlated motion of electrons with opposite and parallel spin. Coulomb correlation between opposite-spin electrons leads to a higher probability of equimomentum, whereas Fermi correlation between parallel-spin electrons leads to a higher probability of antimomentum. The local contribution to MB, given an electron is present, is a minimum at the nucleus and generally increases as the distance from the nucleus increases. There are also interesting similarities between the effects of Fermi correlation and Coulomb correlation (of opposite-spin electrons) on MB.

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