Analytic evaluation of three-electron atomic integrals with Slater wave functions

被引:64
|
作者
Harris, FE
机构
[1] UNIV FLORIDA, DEPT PHYS, QUANTUM THEORY PROJECT, GAINESVILLE, FL 32611 USA
[2] UNIV FLORIDA, DEPT CHEM, GAINESVILLE, FL 32611 USA
来源
PHYSICAL REVIEW A | 1997年 / 55卷 / 03期
关键词
D O I
10.1103/PhysRevA.55.1820
中图分类号
O43 [光学];
学科分类号
070207 ; 0803 ;
摘要
The formulas of Fromm and Hill and of Remiddi, for the three-electron correlated atomic integral using Slater-type atomic orbitals, are shown to be equivalent in their common region of applicability. The demonstration required the derivation of an identity connecting dilogarithm functions which is either new or not widely known. it is then shown how to modify the more general of these formular (that of Fromm and Hill) to eliminate the necessity of branch tracking in the complex plane and thereby to achieve a straightforwardly computable formalism. By obtaining a formal cancellation of the individual-term singularities in the Fromm-Hill formula, problems of numerical instability are also avoided. The work is validated with a computer program and sample calculations.
引用
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页码:1820 / 1831
页数:12
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