Integrals which are individually singular, but which may be combined to yield convergent expressions, are needed for computations of relativistic effects and various properties of atomic and quasiatomic systems. As computations become more detailed and precise, more such integrals are required. This paper presents general formulas for the radial parts of the singular and nonsingular (regular) integrals that occur when three-body systems are described using wave functions that include exponentials in all three interparticle coordinates. Our results are compared with those found in the literature for some of the integrals, and are also shown to be consistent with previously reported results for Hylleraas functions (a limiting case in which one of the exponential parameters is set to zero).
Skip Nav Destination
Article navigation
1 October 2004
Research Article|
October 01 2004
Singular and nonsingular three-body integrals for exponential wave functions
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
Search for other works by this author on:
Alexei M. Frolov;
Alexei M. Frolov
Department of Chemistry, Queen’s University, Kingston, Ontario K7L 3N6, Canada
Search for other works by this author on:
Vedene H. Smith, Jr.
Vedene H. Smith, Jr.
Department of Chemistry, Queen’s University, Kingston, Ontario K7L 3N6, Canada
Search for other works by this author on:
J. Chem. Phys. 121, 6323–6333 (2004)
Article history
Received:
May 17 2004
Accepted:
July 07 2004
Citation
Frank E. Harris, Alexei M. Frolov, Vedene H. Smith; Singular and nonsingular three-body integrals for exponential wave functions. J. Chem. Phys. 1 October 2004; 121 (13): 6323–6333. https://doi.org/10.1063/1.1786912
Download citation file:
Sign in
Don't already have an account? Register
Sign In
You could not be signed in. Please check your credentials and make sure you have an active account and try again.
Pay-Per-View Access
$40.00
Citing articles via
DeePMD-kit v2: A software package for deep potential models
Jinzhe Zeng, Duo Zhang, et al.
Related Content
Variational and diffusion Monte Carlo study of post- d group 13–17 elements
J. Chem. Phys. (August 2008)
Hydrogen molecular ion and molecule in two dimensions
J. Chem. Phys. (February 2003)
Catastrophe map and the role of individual resonances in C 2 H 2 bending dynamics
J. Chem. Phys. (April 2009)
Spin-orbit coupling and conical intersections in molecules with an odd number of electrons. III. A perturbative determination of the electronic energies, derivative couplings and a rigorous diabatic representation near a conical intersection
J. Chem. Phys. (February 2002)
Isotopic effects for the ground 1 S 1 ( L = ) states in the light two-electron ions
J. Chem. Phys. (June 2006)