Expansion formulae for two-center charge densities of integer and noninteger n generalized exponential type orbitals with hyperbolic cosine and their use in evaluation of multicenter multielectron integrals

被引：2

作者：

Guseinov, I. I. ^{[1
]}

机构：

[1] Onsekiz Mart Univ, Fac Arts & Sci, Dept Phys, Canakkale, Turkey

来源：

JOURNAL OF MATHEMATICAL CHEMISTRY | 2010年 / 48卷 / 03期

关键词：

Charge densities; Generalized exponential functions; psi(alpha)-Exponential type orbitals; Multicenter multielectron integrals; SLATER-TYPE ORBITALS;

D O I：

10.1007/s10910-010-9711-5

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The expansion formulae are derived for the two-center charge densities of integer and noninteger n generalized exponential type orbitals with hyperbolic cosine (GETOHC) in terms of corresponding charge densities of generalized exponential type orbitals (GETO) presented in our previous paper. The general formulae obtained for the GETOHC charge densities are utilized for the evaluation of multicenter multielectron integrals appearing in the Hartree-Fock-Roothaan (HFR) and explicitly correlated theories when the GETOHC are employed as basis functions.

引用

页码：812 / 815

页数：4

共 43 条

[21] Unified treatment for two-center one-electron molecular integrals over slater type orbitals with integer and noninteger principal quantum numbers
Özdogan, T
ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES, 2004, 59 (11): : 743 - 749
[22] Use of addition theorems in evaluation of multicenter nuclear-attraction and electron-repulsion integrals with integer and noninteger n Slater-type orbitals
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[23] Use of addition theorems in evaluation of multicenter nuclear-attraction and electron-repulsion integrals with integer and noninteger n Slater-type orbitals
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[24] Reply to “Comment on ‘Calculation of Two-center Nuclear Attraction Integrals over Integer and Noninteger N-slater-type Orbitals in Nonlined-up Coordinate Systems” ’
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[25] Reply to "comment on 'calculation of two-center nuclear attraction integrals over integer and noninteger n-slater-type orbitals in nonlined-up coordinate systems" '
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[26] Use of recursion and analytical relations in evaluation of hypergeometric functions arising in multicenter integrals with noninteger n Slater type orbitals
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[27] Use of Recursion and Analytical Relations in Evaluation of Hypergeometric Functions Arising in Multicenter Integrals with Noninteger n Slater Type Orbitals
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[28] On the calculation of arbitrary multielectron molecular integrals over slater-type orbitals using recurrence relations for overlap integrals. II. Two-center expansion method
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[29] Evaluation of Self-Friction Three-Center Nuclear Attraction Integrals with Integer and Noninteger Principal Quantum Numbers n over Slater Type Orbitals
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[30] Calculation of two-center nuclear attraction integrals of Slater type orbitals with noninteger principal quantum numbers using Guseinov's one-center expansion formulas and Lowdin-α radial function
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