Ab initio pseudopotential and density-functional all-electron study of ionization and excitation energies of actinide atoms

Both relativistic energy-consistent small-core ab initio pseudopotential and fully relativistic density-functional all-electron calculations have been carried out by exploiting the presently available highest computational capability for the first to fourth ionization potentials as well as the df [Delta(df) = E(f(n) d(1) s(2))-E(f(n+1)d(0)s(2)) (n = 0-13 for Ac-No)] and fd [Delta(fd) = E(f(n) d(2) s(2))-E(f(n+1) d(1) s(2)) (n=0 - 13 for Th-Lr)] excitation energies for the whole series of actinide atoms. The calculated ionization potentials might be useful to guide future experimental measurements. [S1050-2947(98)06708-0]