多组态Dirac-Fock方法与准相对论组态相互作用方法的比较研究

Numerical comparison between multi-configuration Dirac-Fock and quasi-relativistic configuration interaction methods

利用多组态Dirac Fock(MCDF)方法与准相对论组态相互作用方法 ,分别详细计算了低Z、中Z和高Z原子 (离子 )各个壳层上电子的束缚能、平均轨道半径、总束缚能、激发能、精细结构能级以及类Ne等电子系列离子的 2 p53s1,3 P1- 2 p61S0 跃迁能 。

Using Multi-configuration Dirac-Fock and quasi-relativistic configuration interaction methods, the electronic mean orbital radius, mean orbital binding energies, total binding energy, excitation energies, fine structure of light and heavy atoms (ions), transition energies for the 2p^53s()^(1,3)P_1-2p^6()~1S_0 of the Ne-like isoelectronic sequence are calculated respectively. Then proceeding numerical comparison between the two kinds methods are discussed.