Use of Cartesian coordinates in evaluation of multicenter multielectron integrals over slater type orbitals and their derivatives

被引:4
|
作者
Guseinov, I. I. [1 ]
机构
[1] Onsekiz Mart Univ, Fac Arts & Sci, Dept Phys, Canakkale, Turkey
关键词
slater type orbitals; addition theorems; regular solid spherical harmonics; multicenter multielectron integrals;
D O I
10.1007/s10910-006-9205-7
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
Using addition theorems for interaction potentials and Slater type orbitals (STOs) obtained by the author, and the Cartesian expressions through the binomial coefficients for complex and real regular solid spherical harmonics (RSSH) and their derivatives presented in this study, the series expansion formulas for multicenter multielectron integrals of arbitrary Coulomb and Yukawa like central and noncentral interaction potentials and their first and second derivatives in Cartesian coordinates were established. These relations are useful for the study of electronic structure and electron-nuclei interaction properties of atoms, molecules, and solids by Hartree-Fock-Roothaan and correlated theories. The formulas obtained are valid for arbitrary principal quantum numbers, screening constants and locations of STOs.
引用
收藏
页码:427 / 434
页数:8
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