Calculation of One-Electron Multicenter Integrals of Slater Type Orbitals and Coulomb-Yukawa Like Correlated Interaction Potentials with Integer and Noninteger Indices Using Unsymmetrical One-Range Addition Theorems


Guseinov I. I. , Mamedov B. A.

BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN, cilt.83, ss.1047-1051, 2010 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 83 Konu: 9
  • Basım Tarihi: 2010
  • Doi Numarası: 10.1246/bcsj.20100083
  • Dergi Adı: BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN
  • Sayfa Sayıları: ss.1047-1051

Özet

Using expansion formulae for multicenter charge densities of integer and noninteger a Slater type orbitals (ISTO and NISTO) established by one of the authors with the help of unsymmetrical one-range addition theorems of complete orthonormal sets of Psi(alpha)-exponential type orbitals (Psi(alpha)-ETO), where a is the frictional quantum numbers (a = 1, 0, 1, 2, ... ), we perform the calculations for one-electron multicenter integrals of Slater type orbitals (STO) and Coulomb-Yukawa like correlated interaction potentials (CIP) with integer and noninteger indices (ICIP and NICIP). The convergence of the series is tested by calculating concrete cases for arbitrary values of indices and screening constants of orbitals and potentials. It should be noted that the results for one-electron multicenter integrals presented in this work were not shown in our previous publications. As an example of application, the calculations are performed for the ground state of electronic configuration of molecule BH2 that has the open shell.