Computation of molecular integrals over Slater-type orbitals. X. Calculation of overlap integrals with integer and noninteger n Slater orbitals using complete orthonormal sets of exponential functions


Guseinov I., Mamedov B., Sunel N.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, cilt.593, ss.71-77, 2002 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 593
  • Basım Tarihi: 2002
  • Doi Numarası: 10.1016/s0166-1280(02)00074-x
  • Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  • Sayfa Sayıları: ss.71-77

Özet

Using two kinds of complete orthonormal sets of exponential-type orbitals, the series expansion formulas are derived for the overlap integrals with noninteger n(*) Slater-type orbitals (NISTOs) in terms of overlap integrals over integer n Slater-type orbitals with the same and different screening constants. The convergence of the series is tested by calculating concrete cases for arbitrary values of noninteger principal quantum numbers and screening constants of NISTOs and internuclear distances. (C) 2002 Elsevier Science B.V. All rights reserved.