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Evaluation of Two-center One- and Two-electron Integrals over slater type orbitals

Chinese Journal of Chemistry 2006年第5期24卷 603-608页

作者： YAKAR, Yusuf OZMEN, Ayhan ATAV, Ulfet Department of Physics Faculty of Arts and Science at Aksaray Nigde University Aksaray Turkey Department of Physics Faculty of Arts and Science Selcuk University Konya Turkey

A formulation previously presented by the authors for coulomb integrals was generalized to other two-center integrals, except exchange integral. Within this frame, molecular integrals were expressed in terms of some new functions closely related to the well-known incomplete gamma functions and these functions recursively evaluated. Special issues arising in the case of hybrid integrals were addressed, and the results were compared with the ones found in the literature.

关键词： overlap integral hybrid integral coulomb integral slater type orbital elliptical coordinate

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Hartree-Fock-Roothaan Calculations for Ground States of Some Atoms Using Minimal Basis Sets of Integer and Noninteger n-STOs

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Chinese Journal of Chemistry 2004年第11期22卷 1262-1266页

作者： GüMü■ Sedat ZSO■AN Telhat Department of Physics Amasya Education Faculty Ondokuz Mayis University 05189 Amasya TURKEYDepartment of Physics Amasya Education Faculty Ondokuz Mayis University 05189 Amasya TURKEY

Hartree-Fock-Roothaan (HFR) calculations for ground states of some atoms, i.e. He, Be, Ne, Ar, and Kr have been performed using minimal basis sets of slater type orbitals (STOs) with integer and noninteger principal quan-tum numbers (integer n-STOs and noninteger n-STOs). The obtained total energies for these atoms using minimal basis sets of integer n-STOs are in good agreement with those in the previous literature. On the other hand, for the case of minimal basis sets of noninteger n-STOs, although the calculated total energies of these atoms agree well with the results in literature, some striking results have been obtained for atoms Ar and Kr. Our computational re-sults for the energies of atoms Ar and Kr are slightly better than those in literature, by amount of 0.00222 and 0.000054 a.u., respectively. The improvement in the energies of atoms Ar and Kr may result from the efficient cal-culations of one-center two-electron integrals over noninteger n-STOs. For some atomic ions in their ground state, HFR calculations have been carried out using minimal basis sets of noninteger n-STOs. The obtained total energies for these atomic ions are substantially lower than those available in literature.

关键词： Hartree-Fock-Roothaan slater type orbital

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