ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
A new approach for solving multielectronic integrals in quantum chemistry is presented. The Coulomb potential r12-1 is expanded in a complete function set within a finite spherical domain of radius R. This expansion yields a series where the \documentclass{article}\pagestyle{empty}\begin{document}$ \vec r_1 {\rm and\, }\vec r_2 $\end{document} variables are symmetrically separated. The generalization to other potentials is briefly discussed. The Yukawa potential exp(-ζr12)/r12, and the functions exp(-ζr122) and exp(-ζr12) are considered as particular cases. As an example of the potentialities of this approach, a certain type of four-electron integrals that appear in the Hylleraas CI method are evaluated. Results thus obtained are discussed in terms of the approximations made and compared with values obtained using other procedures available in the literature. © 1994 John Wiley & Sons, Inc.
Additional Material:
1 Tab.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560520808
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