类锂体系(Z=21—30)基态1s22s电离能和相对论项能的理论计算

使用全实加关联方法和里兹(Ritz)变分方法计算了类锂体系(Z=21—30)基态1s²2s的非相对论能量和波函数；包括动能修正、电子-电子接触项、轨道-轨道相互作用项以及Darwin项的相对论修正和质量极化项由全实加关联波函数的一阶微扰给出，量子电动力学修正QED(quantum electronic dynamic)由有效核电荷方法和类氢公式计算；给出了中等核电荷的高电离类锂体系基态的电离能、相对论效应的项能(term energy)，并将计算结果与实验数据进行了比较，表明FCPC 关键词： 类锂体系 全实加关联 电离能 项能

Theoretical calculation of ionization potential and term energy of the ground states 1s22s of lithium-like systems from Z=21 to 30

In the paper, the full-core plus correlation (FCPC) and the minimizing the expectation value of the Hamiltonian method is extended to calculate the non-relativistic energies and the wave functions of 1s²2s states for the lithium-like systems from Z=21 to 30. The mass-polarization and the relativistic correction included the kinetic-energy correction, the Darwin term, the electron-electron contact term, and the orbit-orbit interaction are calculated perturbatively as first-order correction. The contribution from quantum electrodynamic (QED) is also included by using the effective nuclear charge formula. The ionization potential and term energies of the ground states 1s²2s are given and compared with other's theoretical calculation and experimental results. It is shown that the FCPC methods are also effective to theoretical calculation of the ionic structure for high nuclear ion of lithium-like systems.