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)
Tokat Gaziosmanpaşa Üniversitesi, Türkiye
Doç. Dr. Ebru ÇOPUROĞLU
Tokat Gaziosmanpaşa Üniversitesi, Türkiye
| Makale Türü | Özgün Makale |
| Makale Alt Türü | SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale |
| Dergi Adı | Applied Mathematics and Computation |
| Dergi ISSN | 0096-3003 Wos Dergi Scopus Dergi |
| Dergi Tarandığı Indeksler | SCI-Expanded |
| Dergi Grubu | Q4 |
| Makale Dili | İngilizce |
| Basım Tarihi | 04-2012 |
| Cilt No | 218 |
| Sayı | 15 |
| Sayfalar | 7893 / 7897 |
| DOI Numarası | 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. © 2012 Elsevier Inc. All rights reserved. |
| Anahtar Kelimeler |
| Gamma functions | Guseinov Ψ -exponential type orbitals α | 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
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| SCOPUS | 2 |
| Google Scholar | 6 |