Mean excitation energy calculations for the atoms Z <= 54
Özet
In this work, the mean excitation energies of atoms from Z = 1 to 54 were calculated. The calculations were carried out by using three different atomic electron densities. Thomas-Fermi electron densities with two different screening functions and Roothan-Hartree-Fock (RHF) electron densities were used. Obtained results show the RHF electron densities give more accurate results than others. In mean excitation calculations, gamma is set to root 2 as suggested. However, when mean excitation energies are normalized to the reference values, it is found that values are ranging from 0.8 to 1.8. By using these values, one can be calculated the effective mean excitation energy more accurately than previous calculations.
