Evaluation of Self-Friction Three-Center Nuclear Attraction Integrals with Integer and Noninteger Principal Quantum Numbers n over Slater Type Orbitals
We have proposed a new approach to evaluate self-friction (SF) three-center nuclear attraction integrals over integer and noninteger Slater type orbitals (STOs) by using Guseinov one-range addition theorem in standard convention. A complete orthonormal set of Guseinov ψα exponential type orbitals (ψ...
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Wiley
2017-01-01
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| Series: | Journal of Chemistry |
| Online Access: | http://dx.doi.org/10.1155/2017/1598951 |
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| author | Ebru Çopuroğlu |
| author_facet | Ebru Çopuroğlu |
| author_sort | Ebru Çopuroğlu |
| collection | DOAJ |
| description | We have proposed a new approach to evaluate self-friction (SF) three-center nuclear attraction integrals over integer and noninteger Slater type orbitals (STOs) by using Guseinov one-range addition theorem in standard convention. A complete orthonormal set of Guseinov ψα exponential type orbitals (ψα-ETOs, α=2,1,0,-1,-2,…) has been used to obtain the analytical expressions. The overlap integrals with noninteger quantum numbers occurring in SF three-center nuclear attraction integrals have been evaluated using Qnsq auxiliary functions. The accuracy of obtained formulas is satisfactory for arbitrary integer and noninteger principal quantum numbers. |
| format | Article |
| id | doaj-art-52dcc749d4074e2ab0c16541f68ad11e |
| institution | Kabale University |
| issn | 2090-9063 2090-9071 |
| language | English |
| publishDate | 2017-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | Journal of Chemistry |
| spelling | doaj-art-52dcc749d4074e2ab0c16541f68ad11e2025-02-03T01:31:23ZengWileyJournal of Chemistry2090-90632090-90712017-01-01201710.1155/2017/15989511598951Evaluation of Self-Friction Three-Center Nuclear Attraction Integrals with Integer and Noninteger Principal Quantum Numbers n over Slater Type OrbitalsEbru Çopuroğlu0Department of Physics, Faculty of Arts and Sciences, Gaziosmanpaşa University, Tokat, TurkeyWe have proposed a new approach to evaluate self-friction (SF) three-center nuclear attraction integrals over integer and noninteger Slater type orbitals (STOs) by using Guseinov one-range addition theorem in standard convention. A complete orthonormal set of Guseinov ψα exponential type orbitals (ψα-ETOs, α=2,1,0,-1,-2,…) has been used to obtain the analytical expressions. The overlap integrals with noninteger quantum numbers occurring in SF three-center nuclear attraction integrals have been evaluated using Qnsq auxiliary functions. The accuracy of obtained formulas is satisfactory for arbitrary integer and noninteger principal quantum numbers.http://dx.doi.org/10.1155/2017/1598951 |
| spellingShingle | Ebru Çopuroğlu Evaluation of Self-Friction Three-Center Nuclear Attraction Integrals with Integer and Noninteger Principal Quantum Numbers n over Slater Type Orbitals Journal of Chemistry |
| title | Evaluation of Self-Friction Three-Center Nuclear Attraction Integrals with Integer and Noninteger Principal Quantum Numbers n over Slater Type Orbitals |
| title_full | Evaluation of Self-Friction Three-Center Nuclear Attraction Integrals with Integer and Noninteger Principal Quantum Numbers n over Slater Type Orbitals |
| title_fullStr | Evaluation of Self-Friction Three-Center Nuclear Attraction Integrals with Integer and Noninteger Principal Quantum Numbers n over Slater Type Orbitals |
| title_full_unstemmed | Evaluation of Self-Friction Three-Center Nuclear Attraction Integrals with Integer and Noninteger Principal Quantum Numbers n over Slater Type Orbitals |
| title_short | Evaluation of Self-Friction Three-Center Nuclear Attraction Integrals with Integer and Noninteger Principal Quantum Numbers n over Slater Type Orbitals |
| title_sort | evaluation of self friction three center nuclear attraction integrals with integer and noninteger principal quantum numbers n over slater type orbitals |
| url | http://dx.doi.org/10.1155/2017/1598951 |
| work_keys_str_mv | AT ebrucopuroglu evaluationofselffrictionthreecenternuclearattractionintegralswithintegerandnonintegerprincipalquantumnumbersnoverslatertypeorbitals |