Aleksander Herman 2004 Modelling Simul. Mater. Sci. Eng. 12 21 doi:10.1088/0965-0393/12/1/003
Empirically adjusted and consistent set of EHT valence orbital parameters for all elements of the periodic table
Aleksander Herman
Show affiliationsThe Hartree–Fock–Slater model of atoms has been modified by using individual values of the exchange parameter, αex, for each atom. Each value of αex 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 ζ 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 
r
STO moments to numerical empirically adjusted rHFS results. Qualitatively, the new parameters compare well with Fitzpatrick and Murphy exponents and Mann numerical Hartree–Fock rHF moments and energy values but contain some influence of correlation and relativistic phenomena.
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Issue 1 (January 2004)
Received 18 May 2003, in final form 11 August 2003
Published 3 November 2003
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Empirically adjusted and consistent set of EHT valence orbital parameters for all elements of the periodic table
Aleksander Herman 2004 Modelling Simul. Mater. Sci. Eng. 12 21
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-
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