Large-scale MCHF Calculation of the Li I 4d-4f Energy Separation
Yuri Ralchenko, Charlotte Fischer
The calculational methods in atomic structure are currently capable of providing the level of accuracy close to that of the most precise experiments. The multiconfiguration Hartree-Fock method is applied to calculation of the 4d--4f energy difference in Li I using two ab initio approximations, namely, the active space method and the core-polarization approximation. The latter method is shown to agree with the most accurate available experimental data.
Physical Review A (Atomic, Molecular and Optical Physics)
active space method, atomic structure, core polarization, Li I, MCHF method