摘要
The ionization potential （IP） is a basic property of an atom, which has many applications such as in element analysis. With the Dirac-Slater methods （i.e., mean field theory）, IPs of all occupied orbitals for elements with atomic number （Z ≤ 119） are calculated conveniently and systematically. Compared with available experimental measurements, the theoretical accuracies of IPs for various occupied orbitals are ascertained. The map of the inner orbital IPs with Mood accuracies should be useful to select x-ray energies for element analysis. Based on systematic variations of the first IPs for the outermost orbitals in good agreement with experimental values as well as other IPs, mechanisms of electronic configurations of all atomic elements （Z ≤ 119） along the periodic table are elucidated. It is interesting to note that there exist some deficiencies of the intermediate orbital IPs, which are due to electron correlations and should be treated beyond the mean field theory.
The ionization potential （IP） is a basic property of an atom, which has many applications such as in element analysis. With the Dirac-Slater methods （i.e., mean field theory）, IPs of all occupied orbitals for elements with atomic number （Z ≤ 119） are calculated conveniently and systematically. Compared with available experimental measurements, the theoretical accuracies of IPs for various occupied orbitals are ascertained. The map of the inner orbital IPs with Mood accuracies should be useful to select x-ray energies for element analysis. Based on systematic variations of the first IPs for the outermost orbitals in good agreement with experimental values as well as other IPs, mechanisms of electronic configurations of all atomic elements （Z ≤ 119） along the periodic table are elucidated. It is interesting to note that there exist some deficiencies of the intermediate orbital IPs, which are due to electron correlations and should be treated beyond the mean field theory.
基金
Supported by the Ministry of Science and Technology and Ministry of Education of China
the Key Grant Project of Chinese Ministry of Education under Grant No 306020
the National Natural Science Foundation of China under Grant Nos 11274035 and 11328401
the National High-Tech ICF Committee in China,the Yin-He Super-computer Center,Institute of Applied Physics and Mathematics
the National Basic Research Program of China under Grant No 2011CB921501
