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 pseudopotenti al and fully relativistic density-functional all-electron calculations have been carried out by exploiting the presently available highest c omputational 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 usefu l to guide future experimental measurements. [S1050-2947(98)06708-0]