Calculation of electric multipole moment integrals with the different screening parameters via the Fourier transform method
| Autor: | I. Şenlik, Niyazi Yükçü, E. Öztekin |
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| Rok vydání: | 2011 |
| Předmět: |
Physics
Gegenbauer polynomials Mathematical analysis Condensed Matter Physics Atomic and Molecular Physics and Optics symbols.namesake Fourier transform Atomic orbital Computational chemistry Slater integrals Moment (physics) Slater–Condon rules symbols Physical and Theoretical Chemistry Multipole expansion Quantum |
| Zdroj: | International Journal of Quantum Chemistry. 112:414-425 |
| ISSN: | 0020-7608 |
| DOI: | 10.1002/qua.23033 |
| Popis: | Three-center electric multipole moment integrals over Slater-type orbitals (STOs) can be evaluated by translating the orbitals on one center to the other and reducing the system to an expansion of two-center integrals. These are then evaluated using Fourier transforms. The resulting expression depends on the overlap integrals that can be evaluated with the greatest ease. They involve expressions for STO with different screening parameters that are known analytically. This work gives the overall expressions analytically in a compact form, based on Gegenbauer polynomials. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2012 |
| Databáze: | OpenAIRE |
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