论文标题
内部和库仑孔的见解
Insights from intracules and Coulomb holes
论文作者
论文摘要
我们指出，原子和分子中典型的两电子分布函数通常称为该腔内，这取决于导致所谓的库仑相关性的电子电子排斥。通过使用相关和不相关的波函数计算得出的内部密度之间的差异已被赋予库仑孔的名称。研究内密度和库仑孔的研究构成了当前相当大的兴趣的主题。 We make use of a three-parameter correlated wave function and its uncorrelated limit to study the properties of intracules and Coulomb holes in $He$, $Li^+$, $Be^{2+}$ and $Ne^{8+}$ and thus provide a transparent physical picture for the interplay between the electron-nucleus attraction and electron-electron repulsion in forming Coulomb holes around electrons in atoms不同的$ z $值。
We point out that a typical two-electron distribution function in atoms and molecules often called the intracule depends sensitively on the electron-electron repulsion which leads to the so-called Coulomb correlation. The difference between the intracule densities computed by using the correlated and uncorrelated wave functions has been given the name Coulomb hole. Studies in intracule densities and Coulomb holes form a subject of considerable current interest. We make use of a three-parameter correlated wave function and its uncorrelated limit to study the properties of intracules and Coulomb holes in $He$, $Li^+$, $Be^{2+}$ and $Ne^{8+}$ and thus provide a transparent physical picture for the interplay between the electron-nucleus attraction and electron-electron repulsion in forming Coulomb holes around electrons in atoms of different $Z$ values.
