Overlap integrals for Dirac–Slater orbitals | Zendy

Talman James D. | Zendy

AI Assistant Blog Pricing

Home ZAIA Blog

Premium

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

This content is not available in your region!

Continue researching here.

Having issues? You can contact us here

Accelerating Research