Evaluation of One-Electron Basic Integrals of Irregular Solid Harmonics and Slater-Type Orbitals Using Fourier Transforms
ELECTRON CORRELATION IN MOLECULES - AB INITIO BEYOND GAUSSIAN QUANTUM CHEMISTRY, cilt.73, ss.183-195, 2016 (SCI-Expanded)
- Yayın Türü: Makale / Derleme
- Cilt numarası: 73
- Basım Tarihi: 2016
- Doi Numarası: 10.1016/bs.aiq.2015.06.003
- Dergi Adı: ELECTRON CORRELATION IN MOLECULES - AB INITIO BEYOND GAUSSIAN QUANTUM CHEMISTRY
- Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED)
- Sayfa Sayıları: ss.183-195
- Ondokuz Mayıs Üniversitesi Adresli: Evet
Özet
In this paper, for one-and two-center one-electron integrals between irregular solid harmonics (ISHs) and Slater-type orbitals (STOs) with same screening parameters distinct analytical formulas are obtained. First, an expression is derived in terms of ISHs and STOs using a Fourier transform method and Taylor expansion. The second expression is written by taking the two-center overlap integrals over STOs with the different screening parameters to a limit. Numerical calculations of these two formulae have been performed for chosen quantum numbers. Finally, the two-center basic nuclear attraction integrals have been calculated as a special case of these integrals between ISHs and STOs. Results obtained have been compared with the literature. This comparison shows a perfect match.