Empirically adjusted and consistent set of EHT valence orbital parameters for all elements of the periodic table

摘要

The Hartree-Fock-Slater model of atoms has been modified by using individual values of the exchange parameter, alpha(ex), for each atom. Each value of alpha(ex) was adjusted to reproduce the empirical value of the first ionization energy of the atom considered. The expectation values, energies and radial functions for all elements of the periodic table have been evaluated on the basis of the Hartree-Fock-Slater model and individual exchange parameters. A consistent set of Slater type orbital single zeta valence atomic orbital exponents and energies for all elements of the periodic table, suitable for orbital interaction analysis, is presented. These exponents were calculated by fitting the (STO) moments to numerical empirically adjusted (HFS) results. Qualitatively, the new parameters compare well with Fitzpatrick and Murphy exponents and Mann numerical Hartree-Fock (HF) moments and energy values but contain some influence of correlation and relativistic phenomena.