Physics – Chemical Physics
Scientific paper
2008-05-17
Physics
Chemical Physics
11 pages, 6 tables, 2 figures. submitted
Scientific paper
By the use of integer and 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 2(D) (Z=19-30) and Cr+ [Ar] 4s^0 3d^5 6(S) (Z=24-30). The results of calculations for the orbital and total energies obtained from the use of minimal basis sets of integer- and noninteger n-Slater Type Orbitals are given in 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 are accurately and considerably can be useful in the application of non-relativistic and relativistic combined Hartree-Fock-Roothaan approach for heavy atomic systems.
Erturk Müzeyyen
Guseinov Israfil I.
Sahin Ersoy
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