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Overlap integrals for Dirac–Slater orbitals
Author(s) -
Talman James D.
Publication year - 2003
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.10819
Subject(s) - slater integrals , atomic orbital , slater type orbital , bessel function , physics , dirac (video compression format) , orbital overlap , complete active space , methods of contour integration , quantum mechanics , mathematical physics , mathematics , mathematical analysis , linear combination of atomic orbitals , electron , neutrino
The problem of computing overlap integrals of Slater‐type orbitals on different centers for relativistic orbitals with a behavior of r s at the nuclei is considered. The integrals can be expressed as integrals in momentum space involving a spherical Bessel function j L ( kR ). The problem of the oscillatory behavior of j L ( kR ) at large kR can be eliminated by transforming the integral to a contour integral in the upper half‐plane. A method of carrying out the numerical integration is described and the number of integration points required for a large number of cases are given. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem, 2004