Published February 2007 | Version v1
Journal article

Calculation of atomic integrals using commutation relations

  • 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