Evaluation of bielectronic integrals for 1s Slater orbitals by using averages
| Autor: | Juan Carlos Cesco, Graciela Olga Giubergia, Ana Rosso, O. E. Taurian, F. S. Ortiz, Jorge E. Pérez, Claudia C. Denner |
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| Rok vydání: | 2004 |
| Předmět: |
Basis (linear algebra)
Condensed Matter Physics Atomic and Molecular Physics and Optics Slater-type orbital symbols.namesake Character (mathematics) Atomic orbital Quantum mechanics Multiplication theorem symbols Applied mathematics Physical and Theoretical Chemistry Remainder Scaling Bessel function Mathematics |
| Zdroj: | International Journal of Quantum Chemistry. 102:1056-1060 |
| ISSN: | 0020-7608 |
| DOI: | 10.1002/qua.20399 |
| Popis: | A new approach for evaluating the four-center bielectronic integrals (12|34), involving 1s Slater-type orbitals, is presented. The method uses the multiplication theorem for Bessel functions. The bielectronic integral is expressed in terms of a finite sum of functions, and a scaling parameter is introduced. In the present work, the scaling parameter used is an average. The results show that the first term in the sum is always the principal contribution, and the remainder has a corrective character. The whole scheme and its numerical trend are understood on the basis of a theorem recently proved. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2005 |
| Databáze: | OpenAIRE |
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