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

被引:0
|
作者
Selda Akdemir
机构
[1] Sinop University,Department of Science Education, Faculty of Education
来源
Iranian Journal of Science and Technology, Transactions A: Science | 2018年 / 42卷
关键词
Fourier transform method; Slater-type orbitals; Overlap integrals; Taylor expansions;
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学科分类号
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.
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页码:1613 / 1621
页数:8
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