화학공학소재연구정보센터
Journal of Chemical Physics, Vol.100, No.11, 8145-8155, 1994
Ab-Initio Relativistic Effective Potentials with Spin-Orbit Operators .V. Ce Through Lu
Ab initio averaged relativistic effective core potentials, spin-orbit operators, and valence basis sets are reported for the fourteen lanthanide elements Ce through Lu in the form of expansions in Gaussian-type functions. Gaussian basis sets with atomic orbital coefficients for low energy states of each atom are also tabulated. Hartree-Fock orbital energies calculated in conjunction with the relativistic effective core potentials using the j-j coupling scheme agree to within 10% of those due to numerical all-electron Dirac-Fock calculations. Excitation energies, ionization potentials, and spin-orbit splittings are compared to all electron, energy-adjusted effective core potential, and experimental results.