Numerical Evaluation of Two-Center Integrals over Slater Type Orbitals
| Autor: | Niyazi Yükçü, S. A. Kurt |
|---|---|
| Přispěvatelé: | Ondokuz Mayıs Üniversitesi |
| Jazyk: | angličtina |
| Rok vydání: | 2016 |
| Předmět: |
Pure mathematics
Gaunt coefficients Translation method Mathematica Auxiliary function Quantum number Slater-type orbital Slater Type Orbitals Linear combination of atomic orbitals Slater integrals Slater–Condon rules Applied mathematics Complete active space Physics::Chemical Physics Basis set Mathematics |
| Popis: | 9th International Physics Conference of the Balkan-Physical-Union (BPU) -- AUG 24-27, 2015 -- Istanbul Univ, Beyazit Campus, Istanbul, TURKEY WOS: 000375923300031 Slater Type Orbitals (STOs) which one of the types of exponential type orbitals (ETOs) are used usually as basis functions in the multicenter molecular integrals to better understand physical and chemical properties of matter. In this work, we develop algorithms for two-center overlap and two-center two-electron hybrid and Coulomb integrals which are calculated with help of translation method for STOs and some auxiliary functions by V. Magnasco's group. We use Mathematica programming language to produce algorithms for these calculations. Numerical results for some quantum numbers are presented in the tables. Consequently, we compare our obtained numerical results with the other known literature results and other details of evaluation method are discussed. Balkan Phys Union, Turkish Phys Soc |
| Databáze: | OpenAIRE |
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