Construction of Оne-Range Addition Theorems for Noninteger Slater Functions Using Self-Friction Exponential Type Orbitals and Polynomials
Yazarlar (3)
Çanakkale Onsekiz Mart Üniversitesi, Türkiye
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 | Russian Journal of Physical Chemistry A |
| Dergi ISSN | 0036-0244 Wos Dergi Scopus Dergi |
| Dergi Tarandığı Indeksler | SCI-Expanded |
| Dergi Grubu | Q4 |
| Makale Dili | İngilizce |
| Basım Tarihi | 12-2020 |
| Cilt No | 94 |
| Sayı | 12 |
| Sayfalar | 2581 / 2585 |
| DOI Numarası | 10.1134/S0036024420120122 |
| Özet |
| Abstract: The addition theorems of Slater type orbitals (STOs) presented in literature are generally complicated to theoretically examine the electronic structure of atoms and molecules. The computational deficiencies in use of these theorems arise from the separation of integral variables. In this work, to eliminate these calculation efforts, a large number of independent one-range addition theorems for X-noninteger Slater type orbitals (X-NISTOs) in terms of X-integer STOs (X-ISTOs) is presented by using complete orthogonal basis sets of L(pl*)-self-friction (SF) polynomials L(pl*), ψ(pl*)-SF exponential type orbitals (ψ(pl*)-SFETOs), L(α*)-modified SFPs (L(α*)-MSFPs), and ψ(α*)-modified SFETOs (ψ(α*)-MSFETOs) introduced by one of the authors. Here, pl* = 2l + 2 − α* and α* are the integer (α* = α, −∞ < α ≤ 2) or noninteger (α* ≠ α−∞ < α < 3) SF quantum numbers based on the Lorentz damping theory. The expansion coefficients of series for the one-range addition theorems are expressed through the analytical relations for the overlap integrals of X-NISTOs with the same screening parameters. As an application, the calculations of overlap integrals with the different screening constants of X-NISTOs are performed. |
| Anahtar Kelimeler |
| addition theorems | exponential type orbitals | Pochhammer symbols | self-friction quantum numbers |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| SCOPUS | 1 |
| Google Scholar | 1 |