CORE-LEVEL SHIFTS FROM DENSITY-FUNCTIONAL COMPUTATIONS

The C 1s x-ray photoelectron spectroscopy binding energies of a series of organic (CO, CH4, C2H2, HCHO, CH3CCH, C6H6) and inorganic [Ni(CO)4 , MO(CO)6] molecules have been calculated by using the linear-combinat ion of Gaussian-type orbitals local- and nonlocal-spin-density (LCGTO- LSD and LCGTO-NLSD) methods. The calculated C Is chemical shifts are i n very good agreement with experiment. The differences between experim ental and theoretical shifts are found to be less than 0.5 eV. It is s hown that the addition of nonlocal corrections improves the agreement with the experimental data.