Evaluation of intermolecular interaction energy using one-range addition theorems for psi(alpha)-ETO and Coulomb-Yukawa like correlated interaction potentials with integer and noninteger indices


Guseinov I. I.

JOURNAL OF MATHEMATICAL CHEMISTRY, cilt.47, ss.1240-1247, 2010 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 47 Konu: 4
  • Basım Tarihi: 2010
  • Doi Numarası: 10.1007/s10910-009-9645-y
  • Dergi Adı: JOURNAL OF MATHEMATICAL CHEMISTRY
  • Sayfa Sayıları: ss.1240-1247

Özet

Using one-range addition theorems for complete orthonormal sets of psi(alpha) - exponential type orbitals (alpha = 1, 0, -1, -2, ...) intruduced by the author, the series expansion relations are established for the energy of interaction between molecules which have any number of closed and open shells. The final results are expressed through the linear combination coefficients of molecular orbitals, the parameters of Coulomb-Yukawa like correlated interaction potentials with integer and noninteger indices and the multicenter overlap integrals. The formulas obtained are useful for the study of interaction between atomic-molecular systems when the psi(alpha) - exponential type orbital basis functions in Hartree-Fock-Roothaan and explicitly correlated methods are employed.