Calculation of atomic integrals using commutation relations
Creators
- 1. Department of Applied Mathematics, University of Waterloo, Waterloo, Ontario, N2 L 3G1 (Canada)
- 2. Department of Chemical Physics and Optics, Charles University, Faculty of Mathematics and Physics, Ke Karlovu 3, 121 16 Prague 2 (Czech Republic)
- 3. Department of Mathematics, Wilfrid Laurier University, Waterloo, Ontario, N2 L 3C5 (Canada)
Description
In this paper, a numerically stable method of calculating atomic integrals is suggested. The commutation relations among the components of the angular momentum and the Runge-Lenz vector are used to deduce recurrence relations for the Sturmian radial functions. The radial part of the one- and two-electron integrals is evaluated by means of these recurrence relations. The product of two radial functions is written as a linear combination of the radial functions. This enables us to write the integrals over four radial functions as a linear combination of the integrals over two radial functions. The recurrence relations for the functions are used to derive the recursion relations for the coefficients of the linear combination and for the integrals over two functions
Additional details
Identifiers
Publishing Information
- Journal Title
- Physical Review. A
- Journal Volume
- 75
- Journal Issue
- 2
- Journal Page Range
- p. 022506-022506.18
- ISSN
- 1050-2947
- CODEN
- PLRAAN
INIS
- Country of Publication
- United States
- Country of Input or Organization
- International Atomic Energy Agency (IAEA)
- INIS RN
- 39010856
- Subject category
- S74: ATOMIC AND MOLECULAR PHYSICS;
- Descriptors DEI
- ANGULAR MOMENTUM; CALCULATION METHODS; COMMUTATION RELATIONS; ELECTRONS; INTEGRAL EQUATIONS; RECURSION RELATIONS; WAVE FUNCTIONS
- Descriptors DEC
- ELEMENTARY PARTICLES; EQUATIONS; FERMIONS; FUNCTIONS; LEPTONS
Optional Information
- Notes
- (c) 2007 The American Physical Society