Use of combined Hartree-Fock-Roothaan theory in evaluation of lowest states of K[Ar]4s03d1 and Cr+[Ar]4s 03d5 isoelectronic series over noninteger n-Slater type orbitals


Guseinov I. I. , Erturk M. , Sahin E.

Pramana - Journal of Physics, cilt.76, ss.109-117, 2011 (SCI Expanded İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 76 Konu: 1
  • Basım Tarihi: 2011
  • Doi Numarası: 10.1007/s12043-011-0010-x
  • Dergi Adı: Pramana - Journal of Physics
  • Sayfa Sayıları: ss.109-117

Özet

By using noninteger n-Slater type orbitals in combined Hartree-Fock-Roothaan method, self-consistent field calculations of orbital and lowest states energies have been performed for the isoelectronic series of open shell systems K[Ar]4s(0)3d(1) (D-2) (Z = 19-30) and Cr+[Ar]4s(0)3d(5) (S-6) (Z = 24-30). The results of the calculations for the orbital and total energies obtained by using minimal basis-sets of noninteger n-Slater type orbitals are given in the tables. The results are compared with the extended-basis Hartree-Fock computations. The orbital and total energies are in good agreement with those presented in the literature. The results can be useful in the study of various properties of heavy atomic systems when the combined Hartree-Fock-Roothaan approach is employed.