Calculation of two-center nuclear attraction integrals of Slater type orbitals with noninteger principal quantum numbers using Guseinov’s one-center expansion formulas and Löwdin-α radial function
Yazarlar (2)
Bahtiyar Mehmetoğlu
Tokat Gaziosmanpaşa Üniversitesi, Türkiye
Tokat Gaziosmanpaşa Üniversitesi, Türkiye
Prof. Dr. Ebru ÇOPUROĞLU Tokat Gaziosmanpaşa Üniversitesi, Türkiye
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Applied Mathematics and Computation (Q4) | ||
| Dergi ISSN | 0096-3003 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 04-2012 |
| Cilt / Sayı / Sayfa | 218 / 15 / 7893–7897 | DOI | 10.1016/j.amc.2012.01.069 |
| Makale Linki | http://linkinghub.elsevier.com/retrieve/pii/S0096300312001208 | ||
| Özet |
| In this work, by the use of Guseinov’s one-center expansion formulas and Löwdin-α radial function, the series expansion relations in molecular coordinate system are established for the two-center nuclear attraction integrals of noninteger n∗ Slater type orbitals in terms of basic two-center nuclear attraction integrals over integer n Slater functions. The Löwdin α-radial function convoluted with the Guseinov’s one-center expansion formulas is one of the most important ingredients for accurate and efficient implementation of electronic structure calculation methods regardless of Hartree–Fock–Roothaan (HFR) method. The proposed algorithm shows better performance in arbitrary quantum numbers, screening constants and location of orbitals leading to significantly reduced run times. |
| Anahtar Kelimeler |
| Gamma functions | Guseinov Ψ α-exponential type orbitals | Noninteger principal quantum numbers | Nuclear attraction integrals | Slater type orbitals |
Science Direct
Calculation of two-center nuclear attraction integrals of Slater type orbitals with noninteger principal quantum numbers using Guseinov’s one-center expansion formulas and Löwdin-α radial function
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| Google Scholar | 6 |