Accurate evaluation of overlap integrals of Slater type orbitals with noninteger principal quantum numbers using complete orthonormal sets of psi(alpha)-exponential type orbitals


Guseinov I. I. , Mamedov B. A.

JOURNAL OF MATHEMATICAL CHEMISTRY, cilt.43, ss.1527-1532, 2008 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 43 Konu: 4
  • Basım Tarihi: 2008
  • Doi Numarası: 10.1007/s10910-007-9240-z
  • Dergi Adı: JOURNAL OF MATHEMATICAL CHEMISTRY
  • Sayfa Sayıları: ss.1527-1532

Özet

In this paper, by the use of complete orthonormal sets of psi(alpha) exponential-type orbitals (Psi(alpha)-ETOs, alpha = 1, 0, -1,-2,...), the series expansion formulas in line-up coordinate systems are established for the overlap integrals with noninteger n* Slater-type orbitals (NISTOs) in terms of overlap integrals over integer n Slater-type orbitals (ISTOs). The suggested approach guarantees a highly accurate calculation of the noninteger n* overlap integrals with arbitrary values of parameters. The results of computer calculations presented are in a complete agreement with those obtained in the literature using the alternative procedure.