The Calculation Of Energy And Verification Of Wavefunction’s Quality For Lithium-like Kr³³⁺

In the past years, the theoretical and experimental studies of highly charged ions have been an interesting subject to researchers. At present,there is no experimental data about the level structure of highly charged ion Kr³³⁺, the existing theoretical data is limited, so theoretical calculation results are needed to provide support and reference.In this paper, with the full-core plus correlation method, we calculated the energy for 1s²ns（2≤n≤9） and 1s²2 p states of Kr³³⁺. On this basis, we considered some corrections. Using perturbation method to consider the first-order relativistic effect and mass-polarization effect, the first-order correction was calculated. Then we used effective nuclear charge method to calculate the valence electron QED correction. With the hydrogenic approximation, higher-order relativistic correction was calculated. Except the energy mentioned above, we also researched the related ionization energy, excitation energy and transition energy. We calculated the quantum number defect for Kr³³⁺ 1s²ns（2≤n≤9） Rydberg series according to the single-channel quantum defect theory, introduced it to the semi-empirical method, according to the Rydberg formula, we predicted 1s²ns（n≥10）state’s energy. To do a rigorous theoretical test to our wave function, this paper calculated and compared dipole transition oscillator strengths in three expressions, and extrapolate it to the whole energy region. Using the FCPC wavefunction, this paper completed the electronic charge density at the nucleus ρ（0） and radial expectation value <r^k>（-2≤k≤10） of lithium-like system 1s²2 s state（Z=11⁴0）. The final results show that FCPC wavefunction could supply satisfactory high-precision results, to the whole configuration space with higher nuclear charge.