标题： 一种和两种中心电荷密度在完整正交指数型轨道系上的展开公式及其在多中心多电子积分计算中的应用 显示英文标题

标题： Expansion formulae for one- and two-center charge densities over complete orthonormal sets of exponential type orbitals and their use in evaluation of multicenter-multielectron integrals

摘要： 为作者提出的完全正交指数型轨道集合建立了一中心和二中心电荷密度的级数展开公式。 这些关系中出现的三中心重叠积分通过两个中心之间的轨道重叠积分来表示。 获得的电荷密度的通用公式被用于计算在使用完全正交指数型轨道集合作为哈特里-福克-鲁坦和显式相关方法中的基函数时出现的任意多中心多电子积分。 获得的电荷密度和多中心多电子积分的关系适用于任意量子数、屏蔽常数和轨道的位置。 显示英文摘要

摘要： The series expansion formulae are established for the one- and two-center charge densities over complete orthonormal sets of exponential type orbitals introduced by the author. Three-center overlap integrals of appearing in these relations are expressed through the two-center overlap integrals between -orbitals. The general formulae obtained for the charge densities are utilized for the evaluation of arbitrary multicenter-multielectron integrals occurring when the complete orthonormal sets of exponential type orbitals are used as basis functions in the Hartree-Fock-Roothaan and explicitly correlated methods. The relationships for charge densities and multicenter-multielectron integrals obtained are valid for the arbitrary quantum numbers, screening constants and location of orbitals.