Use of Coulomb-Yukawa Like Correlated Interaction Potentials of Integer and Noninteger Indices and One-range Addition Theorems for psi(alpha)-ETO in Evaluation of Potential of Electric Field Produced by Molecule


Guseinov I. I.

BULLETIN OF THE KOREAN CHEMICAL SOCIETY, cilt.30, ss.2617-2620, 2009 (SCI İndekslerine Giren Dergi) identifier

  • Cilt numarası: 30 Konu: 11
  • Basım Tarihi: 2009
  • Dergi Adı: BULLETIN OF THE KOREAN CHEMICAL SOCIETY
  • Sayfa Sayıları: ss.2617-2620

Özet

Using Coulomb-Yukawa like correlated Interaction potential of integer and noninteger Indices the series expansion formulae in terms of multicenter overlap integrals of three complete orthonormal sets of psi(alpha)-exponential type orbitals and linear combination coefficients of molecular orbitals are established for the potential of electrostatic field produced by the charges of molecule, where alpha = 1, 0, -1, -2,. The formulae obtained call be useful for the study of interaction between atomic-molecular systems containing any number of closed and open shells when the psi(alpha)-exponential type basis functions and Coulomb-Yukawa like correlated interaction potentials are used in the Hartree-Fock-Roothaan and explicitly correlated approximations The final results are valid for the arbitrary values of parameters of correlated Interaction potentials and orbitals. As all example of application.. file Calculations have been performed for the potential energy of interaction between electron and molecule H2O using combined Hartree-Fock-Roothaan equations suggested by the author.