Calculation of electric multipole moment integrals with the different screening parameters via the Fourier transform method

Yukcu N., Senlik I., Oztekin E.

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, vol.112, no.2, pp.414-425, 2012 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 112 Issue: 2
  • Publication Date: 2012
  • Doi Number: 10.1002/qua.23033
  • Journal Name: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.414-425
  • Keywords: electric multipole moment integrals, Slater-type orbitals, overlap integrals, Fourier transform, SLATER-TYPE ORBITALS, NUCLEAR ATTRACTION INTEGRALS, 2-CENTER INTEGRALS, OVERLAP INTEGRALS, MOLECULAR-STRUCTURE, UNIFIED TREATMENT, COULOMB INTEGRALS, DIPOLE-MOMENT, MODEL, WATER
  • Ondokuz Mayıs University Affiliated: Yes

Abstract

Three-center electric multipole moment integrals over Slater-type orbitals (STOs) can be evaluated by translating the orbitals on one center to the other and reducing the system to an expansion of two-center integrals. These are then evaluated using Fourier transforms. The resulting expression depends on the overlap integrals that can be evaluated with the greatest ease. They involve expressions for STO with different screening parameters that are known analytically. This work gives the overall expressions analytically in a compact form, based on Gegenbauer polynomials. (C) 2011 Wiley Periodicals, Inc. Int J Quantum Chem 112: 414-425, 2012