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- Title
Gegenbauer expansions for three‐electron integralsIt is with great respect and appreciation that I dedicate this contribution to the memory of John A. Pople, whom I knew for some 40 years. His insights and perseverance have been an inspiration to us all.
- Authors
Harris, Frank E.
- Abstract
An arbitrary power of |ri− rj| can be expanded in terms of the magnitudes of ri and rj and Gegenbauer polynomials whose argument is the cosine of the angle between these two vectors. The Gegenbauer expansion has seen little use in the evaluation of three‐electron integrals because the Gegenbauer polynomials are not orthogonal when integrated over the angular variables of a spherical coordinate system. It is shown here that this disadvantage is easily overcome and that the resulting formulas are not only simple and compact but also particularly suitable for the application of truncation and/or convergence acceleration schemes. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005
- Subjects
ORTHOGONAL functions; SPHERICAL data; POPLE, John A., 1925-2004; POLYNOMIALS
- Publication
International Journal of Quantum Chemistry, 2005, Vol 102, Issue 5, p940
- ISSN
0020-7608
- Publication type
Article
- DOI
10.1002/qua.20454