Analytical evaluation for two-center nuclear attraction integrals over slater type orbitals by using Fourier transform method

Ozcan S., Öztekin E.

JOURNAL OF MATHEMATICAL CHEMISTRY, cilt.45, sa.4, ss.1153-1165, 2009 (SCI-Expanded) identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 45 Sayı: 4
  • Basım Tarihi: 2009
  • Doi Numarası: 10.1007/s10910-008-9398-z
  • Dergi Adı: JOURNAL OF MATHEMATICAL CHEMISTRY
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.1153-1165
  • Anahtar Kelimeler: Slater type orbitals, Gegenbauer polynomials, Irregular solid harmonics, Two-center nuclear attraction integrals, COMPUTER-GENERATED FORMULAS, REDUCED BESSEL-FUNCTIONS, ONE-ELECTRON INTEGRALS, OVERLAP INTEGRALS, COULOMB INTEGRALS, ATOMIC ORBITALS, MOLECULAR INTEGRALS, MULTICENTER INTEGRALS, SCREENING PARAMETERS, GEGENBAUER COEFFICIENTS
  • Ondokuz Mayıs Üniversitesi Adresli: Evet

Özet

In this study, we shall suggest analytical expressions for two-center nuclear attraction integrals over STO's with a one-center charge distribution by using Fourier transform method. The derivation is based on partial-fraction decompositions and Taylor expansions of rational functions. Analytical expressions obtained by this method are expressed in terms of Gegenbauer, and binomial coefficients and linear combinations of STO's. Finally, it is relatively easy to express the Fourier integral representations of two-center nuclear attraction integrals with a one-center charge distribution mentioned above as finite and infinite of series of STO's and irregular solid harmonics which may be considered to be limiting cases of STO's.