Calculation of overlap integrals over Slater-type orbitals using translational and rotational transformations for spherical harmonics

Guseinov I., Mamedov B.

THEORETICAL CHEMISTRY ACCOUNTS, cilt.105, ss.93-95, 2000 (SCI İndekslerine Giren Dergi) identifier

  • Cilt numarası: 105 Konu: 1
  • Basım Tarihi: 2000
  • Doi Numarası: 10.1007/s002140000184
  • Sayfa Sayıları: ss.93-95


Using translation and rotation formulas for spherical harmonics the finite sums through the basic overlap integrals and spherical harmonics are derived for the arbitrary overlap integrals over Slater-type orbitals (STOs). The recurrence relations for the evaluation of basic overlap integrals have been established recently [Guseinov II, Mamedov BA (1999) J Mol Struct (THEOCHEM 465:1]. By the use of the derived expressions the overlap integrals can be calculated most efficiently and accurately, especially for large quantum numbers of STOs.