Evaluation of Hylleraas-CI atomic integrals. III. Two-electron kinetic energy integrals

被引：13

作者：

Ruiz, Maria Belen ^{[1
]}

机构：

[1] Univ Erlangen Nurnberg, Dept Theoret Chem, D-91058 Erlangen, Germany

来源：

JOURNAL OF MATHEMATICAL CHEMISTRY | 2011年 / 49卷 / 10期

关键词：

Hylleraas-Configuration Interaction; Two-electron integrals; Kinetic-energy integrals; Slater orbitals; INTERACTION VARIATIONAL CALCULATIONS; COMPUTATIONAL SCIENCE ISSUES; GROUND-STATE; HELIUM;

D O I：

10.1007/s10910-011-9893-5

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

This paper is the part III of a series about the evaluation of Hylleraas-Configuration Interaction (Hy-CI) integrals by the method of direct integration over the interelectronic coordinates. The two-electron kinetic-energy integrals have been derived using the Hamiltonian in Hylleraas coordinates. We have improved the algorithm used in part II of this series and obtained general expressions. The method used for the two-electron integrals can be used in the same fashion for the evaluation of the three-electron ones. The formulas shown here have been tested in actual Hy-CI calculations of two-electron systems. The two-electron kinetic energy integrals values agree with the ones obtained using the Kolos and Roothaan transformation. The effectiveness of the different methods is discussed.

引用

页码：2457 / 2485

页数：29

共 47 条

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