指数型轨道正交规范完备集上单中心和双中心电荷密度的展开式及其在多中心多电子积分计算中的应用
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：
本文建立了指数型轨道正交完备集上单中心和双中心电荷密度的级数展开式。这些关系式中出现的三中心重叠积分通过轨道间的双中心重叠积分表示。获得的电荷密度的一般公式被用来评估任意多中心多电子积分时发生的指数型轨道的完整的正交规范集被用作基础函数的Hartree-Fock-Roothaan和明确相关的方法。所得到的电荷密度和多中心多电子积分的关系式对任意的量子数、屏蔽常数和轨道位置都是有效的。
英文摘要：
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.
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