Unified treatment of overlap integrals with integer and noninteger n Slater-type orbitals using translational and rotational transformations for spherical harmonics


Guseinov I., Mamedov B.

CANADIAN JOURNAL OF PHYSICS, cilt.82, ss.205-211, 2004 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 82 Konu: 3
  • Basım Tarihi: 2004
  • Doi Numarası: 10.1139/p03-116
  • Dergi Adı: CANADIAN JOURNAL OF PHYSICS
  • Sayfa Sayıları: ss.205-211

Özet

A unified treatment of two-center overlap integrals over Slater-type orbitals (STO) with integer and noninteger values of the principal quantum numbers is described. Using translation and rotation formulas for spherical harmonics, the overlap integrals with integer and noninteger n Slater-type orbitals are expressed through the basic overlap integrals and spherical harmonics. The basic overlap integrals are calculated using auxiliary functions A(sigma) and B-k. The analytical relations obtained in this work are especially useful for the calculation of overlap integrals for large integer and noninteger principal quantum numbers. The formulas established in this study for overlap integrals can be used for the construction of series expansions based on addition theorems.