Spherically symmetrical properties of two-center overlap integrals over arbitrary atomic orbitals and translation coefficients for Slater-type orbitals |
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Authors: | I I Guseinov |
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Institution: | a Department of Physics, Faculty of Arts and Sciences, Selçuk University 42079 Campus, Konya Turkey |
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Abstract: | The orthogonality relations are derived for the rotation coefficients of two-center overlap integrals over arbitrary atomic orbitals (AAOs) and expansion coefficients for translation of Slater-type orbitals (STOs). Using these formulas, a very interesting theorem regarding the angular dependence is established. If we add the products of all the overlap integrals or all the translation coefficients with the same n and l values, but different m values, the result is independent of orientation. The final results are of a simple structure and are, therefore, especially useful for machine computations of multielectron multicenter molecular integrals by expanding one- and two-center electron charge density over STOs in terms of STOs about a new center. |
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