Alternative analytically calculation procedure of two-center kinetic energy integral in molecular coordinate system
Yazarlar (2)
B. A. Mamedov
Tokat Gaziosmanpaşa Üniversitesi, Türkiye
Tokat Gaziosmanpaşa Üniversitesi, Türkiye
Prof. Dr. Ebru ÇOPUROĞLU Tokat Gaziosmanpaşa Üniversitesi, Türkiye
| Makale Türü | Özgün Makale (SCOPUS dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | AIP Conference Proceedings | ||
| Dergi ISSN | 0094-243X Dergi Bilgileri (2017) | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | Türkçe | Basım Tarihi | 01-2017 |
| Cilt / Sayı / Sayfa | – / 1 / – | DOI | 10.1063/1.4976360 |
| Makale Linki | http://dx.doi.org/10.1063/1.4976360 | ||
| UAK Araştırma Alanları |
Fen Bilimleri ve Matematik
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| Özet |
| By using the Löwdin-α function method, we have analytically calculated the two-center kinetic energy integrals over Slater type orbitals (STOs). The two-center kinetic energy integrals are presented in terms of the two-center overlap integrals. A new approach is applicable to accurate calculations of two-center kinetic energy integral over STOs for arbitrary values of scaling parameters and interatomic distances. Obtained results show that the proposed method is easy to apply to the real systems, and has better calculation CPU time with compared to the existing approximations. |
| Anahtar Kelimeler |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Google Scholar | 2 |