Use of analytical relations in evaluation of exponential integral functions

被引：15

作者：

Guseinov, II ^{[1
]}

Mamedov, BA

机构：

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

[2] Gaziosmanpasa Univ, Fac Arts & Sci, Dept Phys, Tokat, Turkey

来源：

JOURNAL OF MATHEMATICAL CHEMISTRY | 2005年 / 38卷 / 02期

关键词：

exponential integral functions; slater type orbitals; multicenter integrals;

D O I：

10.1007/s10910-005-5426-4

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Analytical formulas through the initial values suitable for numerical computation are developed for the exponential integral functions E-n (x). The relationships obtained are numerically stable for all values of n and for x < 1. Numerical results are also given.

引用

页码：311 / 314

页数：4

共 27 条

[1] COMPUTATION OF EXPONENTIAL INTEGRALS [J].

AMOS, DE .

ACM TRANSACTIONS ON MATHEMATICAL SOFTWARE, 1980, 6 (03) :365-377

[2]

[Anonymous], 1975, Asymptotic Expansions of Integrals

[3] On the computation of (2-2) three-center Slater-type orbital integrals of 1/r12 using Fourier-transform-based analytical formulas [J].

Antolovic, D ;

Silverstone, HJ .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2004, 100 (02) :146-154

[4] ON THE EVALUATION OF GENERALIZED EXPONENTIAL INTEGRALS EV(X) [J].

CHICCOLI, C ;

LORENZUTTA, S ;

MAINO, G .

JOURNAL OF COMPUTATIONAL PHYSICS, 1988, 78 (02) :278-287

[5]

CODY WJ, 1968, MATH COMPUT, V22, P641

[6]

GAUTSCHI W, 1959, J RES NBS B MATH SCI, V63, P123

[7] Addition theorems for Slater-type orbitals and their application to multicenter multielectron integrals of central and noncentral interaction potentials [J].

Guseinov, I .

JOURNAL OF MOLECULAR MODELING, 2003, 9 (03) :190-194

[8] Computation of molecular integrals over Slater-type orbitals. V. Calculation of multicenter electron-repulsion integrals using auxiliary functions [J].

Guseinov, II ;

Mamedov, BA .

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2000, 528 :245-253

[9] Evaluation of incomplete gamma functions using downward recursion and analytical relations [J].

Guseinov, II ;

Mamedov, BA .

JOURNAL OF MATHEMATICAL CHEMISTRY, 2004, 36 (04) :341-346

[10] 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 [J].

Guseinov, II ;

Mamedov, BA .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2002, 86 (05) :450-455

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