Calculations of three-electron atomic systems in Hylleraas coordinates require integrals involving all the interparticle distances which have usually been evaluated by introducing series expansions. For integrals with the smallest powers of these expansions do not converge at a satisfactory rate, leading some investigators to introduce convergence-acceleration procedures. This paper recommends the alternative of evaluating these integrals in closed form and presents stable explicit formulas for so doing. Some of the formulas are more compact versions of those in the literature; others have not been previously reported. It is also shown that finite-difference methods can be used with advantage to obtain additional low-order integrals. Sample integral values have been provided for test purposes.
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1 June 2004
Research Article|
June 01 2004
Highly accurate evaluation of atomic three-electron integrals of lowest orders
Frank E. Harris;
Frank E. Harris
Department of Physics, University of Utah, Salt Lake City, Utah 84112
Quantum Theory Project, University of Florida, Gainesville, Florida 32611
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Alexei M. Frolov;
Alexei M. Frolov
Department of Chemistry, Queen’s University, Kingston, Ontario K7L 3N6, Canada
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Vedene H. Smith, Jr.
Vedene H. Smith, Jr.
Department of Chemistry, Queen’s University, Kingston, Ontario K7L 3N6, Canada
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J. Chem. Phys. 120, 9974–9983 (2004)
Article history
Received:
February 27 2004
Accepted:
March 10 2004
Citation
Frank E. Harris, Alexei M. Frolov, Vedene H. Smith; Highly accurate evaluation of atomic three-electron integrals of lowest orders. J. Chem. Phys. 1 June 2004; 120 (21): 9974–9983. https://doi.org/10.1063/1.1735537
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