Numerical evaluation of three-center two-electron Coulomb and hybrid integrals over \(B\) functions using the \(HD\) and \(H\overline{D}\) methods and convergence properties (Q5950898)
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scientific article; zbMATH DE number 1683491
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| English | Numerical evaluation of three-center two-electron Coulomb and hybrid integrals over \(B\) functions using the \(HD\) and \(H\overline{D}\) methods and convergence properties |
scientific article; zbMATH DE number 1683491 |
Statements
Numerical evaluation of three-center two-electron Coulomb and hybrid integrals over \(B\) functions using the \(HD\) and \(H\overline{D}\) methods and convergence properties (English)
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18 December 2001
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The \(B\) function is a product of a spherical \(K\) Bessel function and a spherical harmonic. The integrals to be evaluated contain complicated expressions of finite hypergeometric functions and spherical \(J\) Bessel functions. Sequence transformation techniques are used for the numerical evaluation of the integrals. Numerical examples illustrate the accuracy and the efficiency of the method.
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nonlinear transformations for accelerating the convergence of semi-infinite integrals
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three-center two-electron Coulomb integrals
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hybrid integrals
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0.92554194
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0.9240535
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0.9061317
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0.89140505
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0.8862176
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0.8562652
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0.8468803
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0.83414376
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