Convergence of Slater-Type Orbitals in Calculations of Basic Molecular Integrals

被引：1

作者：

Akdemir, Selda ^{[1
]}

机构：

[1] Sinop Univ, Dept Sci Educ, Fac Educ, Sinop, Turkey

来源：

IRANIAN JOURNAL OF SCIENCE AND TECHNOLOGY TRANSACTION A-SCIENCE | 2018年 / 42卷 / A3期

关键词：

Fourier transform method; Slater-type orbitals; Overlap integrals; Taylor expansions; EXPONENTIAL-TYPE ORBITALS; OVERLAP INTEGRALS; 2-CENTER INTEGRALS; COULOMB INTEGRALS; HYPERSPHERICAL HARMONICS; NUCLEAR ATTRACTION; QUANTUM-CHEMISTRY; B-FUNCTIONS; COMPUTATION; ALGORITHMS;

D O I：

10.1007/s40995-017-0177-1

中图分类号：

O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];

学科分类号：

07 ; 0710 ; 09 ;

摘要：

The relationship between real Slater-type orbitals with the distinct scaling constants is examined analytically via the Fourier transform method. The convergence of the formula that we have derived in terms of infinite sums of Slater-type orbitals is analyzed numerically. Subsequently, the analytical expression is applied to basic molecular integrals. Numerical calculations performed to demonstrate the accuracy of the obtained formulas are compared with results in the literature. Numerical results are also presented in tables.

引用

页码：1613 / 1621

页数：9

共 47 条

[1]

[Anonymous], 1929, Philos. Trans. Roy. Soc., Ser., DOI DOI 10.1098/RSTA.1929.0004

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