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

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[32] On the calculation of arbitrary multielectron molecular integrals over Slater-type orbitals using recurrence relations for overlap integrals. IV. Use of recurrence relations for basic two-center overlap and hybrid integrals
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[33] Combined theory of two-electron nonrelativistic and quasirelativistic multicenter integrals over integer and noninteger n Slater type orbitals using auxiliary functions Qnsq and G-nsq
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[34] Use of Filter-Steinborn B and Guseinov Qnsq auxiliary functions in evaluation of two-center overlap integrals over Slater type orbitals
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JOURNAL OF MATHEMATICAL CHEMISTRY, 2009, 45 (04) : 884 - 890
[35] Unified treatment of one-range addition theorems for integer and non-integer n-STO, -GTO and -generalized exponential type orbitals with hyperbolic cosine in position, momentum and four-dimensional spaces
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CHINESE PHYSICS B, 2012, 21 (09)
[36] Unified treatment of one-range addition theorems for integer and non-integer n-STO, -GTO and -generalized exponential type orbitals with hyperbolic cosine in position, momentum and four-dimensional spaces
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[37] UNIFIED TREATMENT OF ONE- AND TWO-CENTER ONE- RANGE ADDITION THEOREMS FOR COMPLETE ORTHONORMAL SETS OF SELF-FRICTIONAL EXPONENTIAL TYPE ORBITALS AND NONINTEGER n SLATER FUNCTIONS
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JOURNAL OF THE CHILEAN CHEMICAL SOCIETY, 2015, 60 (02): : 2929 - 2930
[38] Calculation of three-center nuclear attraction integral over Slater type orbitals in molecular coordinate system using Lowdin α-radial function and Guseinov's two-center charge density expansion formulae
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JOURNAL OF MATHEMATICAL CHEMISTRY, 2010, 47 (01) : 345 - 353
[39] Calculation of three-center nuclear attraction integral over Slater type orbitals in molecular coordinate system using Löwdin α-radial function and Guseinov’s two-center charge density expansion formulae
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Journal of Mathematical Chemistry, 2010, 47 : 345 - 353
[40] Calculation of three-center nuclear attraction integral over Slater type orbitals in molecular coordinate system using Löwdin α-radial function and Guseinov’s two-center charge density expansion formulae
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