Computation of molecular integrals over Slater-type orbitals. VIII. Calculation of overlap integrals with different screening parameters using series expansion formulas for Slater-type orbitals

I.I.Guseinov; B.A.Mamedov; F.Oner; S.Huseyin

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Computation of molecular integrals over Slater-type orbitals. VIII. Calculation of overlap integrals with different screening parameters using series expansion formulas for Slater-type orbitals

机译：Slater型轨道上的分子积分的计算。八。使用Slater型轨道的级数展开公式计算具有不同筛选参数的重叠积分

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Using expansion formulas for the Salter-type orbitals (STOs) obtained by the one of authors [Phys. Rev. A 31 (1985) 2851] the two-center overlap integrals with different screening parameters are expressed through the overlap integrals with the same screening parameter. The series representation of overlap integrals obtained in this paper is useful for small differences of the exponential parameters. For large differences of the exponential parameters the convergence of the infinite series becomes rather slow.

机译：使用由一位作者获得的Salter型轨道（STO）的展开公式。 Rev. A 31（1985）2851]通过具有相同筛选参数的重叠积分来表示具有不同筛选参数的两个中心重叠积分。本文获得的重叠积分的级数表示对于指数参数的微小差异很有用。对于指数参数的较大差异，无限级数的收敛变得相当慢。

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《Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems》 |2001年第3期|共6页
作者
I.I.Guseinov; B.A.Mamedov; F.Oner; S.Huseyin;
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正文语种 eng
中图分类结构化学;
关键词
overlap integrals; slater-type orbitals;

机译：重叠积分;平板型轨道;

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1. Computation of molecular integrals over Slater-type orbitals. VIII. Calculation of overlap integrals with different screening parameters using series expansion formulas for Slater-type orbitals [J] . I.I.Guseinov, B.A.Mamedov, F.Oner, Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems . 2001,第1a3期

机译：Slater型轨道上的分子积分的计算。八。使用Slater型轨道的级数展开公式计算具有不同筛选参数的重叠积分
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Computation of molecular integrals over Slater-type orbitals. VIII. Calculation of overlap integrals with different screening parameters using series expansion formulas for Slater-type orbitals

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