INNER AND VALENCE SHELL PHOTOELECTRON-SPECTRA CALCULATED BY THE DENSITY-FUNCTIONAL METHOD

Core and valence shell binding energies and core level shifts of different organic and inorganic systems have been calculated employing both the LCGTO-LSD and LCGTO-NLSD density functional-like methods. At LCGTO-NLSD level of theory the calculated Cls and Ols ionization potentials (IPs) are about 1.5 eV higher than the corresponding experimental values whereas the LCGTO-LSD computations underestimate the IP by about 2 eV. The calculated chemical shifts with respect to Cls and Ols of free carbon monoxide are in good agreement with experimental evidence. In the case of the valence IPs the agreement between calculated and observed values is excellent. In all cases the addition of nonlocal corrections improve the reliability of the theoretical data.