STEINBORN, EO and WENIGER, EJ (1992) NUCLEAR ATTRACTION AND ELECTRON INTERACTION INTEGRALS OF EXPONENTIALLY DECAYING FUNCTIONS AND THE POISSON EQUATION. THEORETICA CHIMICA ACTA, 83 (1-2). pp. 105-121. ISSN 0040-5744,
Full text not available from this repository.Abstract
The technique proposed by O-Ohata and Ruedenberg (J Math Phys 7:547 (1966)) and by Silver and Ruedenberg (J Chem Phys 49:4306 (1968)) of computing nuclear attraction and electron interaction integrals by solving an inhomogeneous Laplace equation can also be applied if B functions (Filter E, Steinborn EO (1978) Phys Rev A 18:1) are used as basis functions in atomic and molecular calculations. It is shown that because of the remarkable mathematical properties of B functions the derivation of compact explicit expressions for the multicenter integrals mentioned above is particularly simple. These results are also of interest in the context of other exponentially decaying functions, since all the other commonly occurring exponentially decaying functions as, for instance, Slater functions or bound state hydrogen eigenfunctions can be expressed as simple linear combinations of B functions. Consequently, their multicenter integrals can also be expressed in terms of multicenter integrals of B functions.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | 2-ELECTRON MULTICENTER INTEGRALS; INFINITE-SERIES REPRESENTATIONS; FOURIER-TRANSFORM METHOD; REDUCED BESSEL FUNCTIONS; COULOMB INTEGRALS; B-FUNCTIONS; ATOMIC ORBITALS; EXPANSIONS; HARMONICS; OVERLAP; NUCLEAR ATTRACTION; ELECTRON INTERACTION INTEGRALS; EXPONENTIALLY DECAYING FUNCTIONS |
| Depositing User: | Dr. Gernot Deinzer |
| Last Modified: | 19 Oct 2022 08:44 |
| URI: | https://pred.uni-regensburg.de/id/eprint/54482 |
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