Use of Guseinov s one center expansion formulas and Löwdin radial function in calculation of two center overlap integrals over Slater type orbitals with noninteger principal quantum numbers
Yazarlar (2)
Tokat Gaziosmanpaşa Üniversitesi, Türkiye
Doç. Dr. Ebru ÇOPUROĞLU
Tokat Gaziosmanpaşa Üniversitesi, Türkiye
| Makale Türü |
Özgün Makale
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| Makale Alt Türü | SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale |
| Dergi Adı | Acta Physica Polonica A |
| Dergi ISSN | 0587-4246 Wos Dergi Scopus Dergi |
| Dergi Tarandığı Indeksler | SCI-Expanded |
| Dergi Grubu | Q4 |
| Makale Dili | İngilizce |
| Basım Tarihi | 06-2011 |
| Cilt No | 119 |
| Sayı | 3 |
| Sayfalar | 332 / 335 |
| DOI Numarası | 10.12693/APhysPolA.119.332 |
| Özet |
| An efficient calculation algorithm is presented for two-center overlap integrals over noninteger n* Slater type orbitals in molecular coordinate system based on the use of Guseinov's one-center expansion formulae and Löwdin α radial function. These integrals are expressed in terms of overlap integrals of integer n Slater type orbitals. The analytical formulae offer the advantage of direct and efficient calculation of the two-center overlap integrals over noninteger n* Slater type orbitals without the use of numerical methods. Several numerical results obtained are presented to demonstrate the improvements in convergence rates. |
| Anahtar Kelimeler |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| SCOPUS | 2 |
| Google Scholar | 6 |