6 research outputs found
Use of Combined Hartree-Fock-Roothaan Theory in Evaluation of Lowest States of K [Ar]4s^0 3d^1 and Cr+ [Ar]4s^0 3d^5 Isoelectronic Series Over Noninteger n-Slater Type Orbitals
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.Comment: 11 pages, 6 tables, 2 figures. submitte