Mean excitation energy calculations for the atoms Z ≤ 54.

Autor: Tufan, M. Çağatay, Yüksel, Zeynep
Zdroj: Indian Journal of Physics; Mar2019, Vol. 93 Issue 3, p301-305, 5p
Abstrakt: 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, γ is set to 2 as suggested. However, when mean excitation energies are normalized to the reference values, it is found that γ values are ranging from 0.8 to 1.8. By using these γ values, one can be calculated the effective mean excitation energy more accurately than previous calculations. [ABSTRACT FROM AUTHOR]
Databáze: Complementary Index