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Computation of Coulomb and exchange radial intracule densities

机译:库仑计算和交换径向微粒密度

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摘要

The computation of the Coulomb and exchange components J(u) and K(u), respectively, of the Hartree-Fock radial intracule density within the PRISM approach is discussed. Formulae are presented for the even-origin derivatives of these quantities and for the even-order moments of J(u). For molecular systems, we demonstrate that J(u) has, as expected, long-range nature comparable with the molecular extent but, in contrast, that K(u) is relatively short-range, with delocalisation effects providing additional structure and enhancing the range of the intracule.
机译:讨论了PRISM方法中Hartree-Fock径向分子密度的库仑和交换分量J(u)和K(u)的计算。给出了这些量的偶数原点导数和J(u)偶数矩的公式。对于分子系统,我们证明了J(u)具有与分子范围相当的远距离性质,但相比之下,K(u)相对短距离,离域效应提供了额外的结构并增强了分子的范围。

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