No abstract

The gas phase high resolution x-ray photoelectron spectra of the Cr(CO)6 metal complex are presented. The valence electron spectrum and the core level spectra including the associated satellite structures from the Cr, C, and O atoms are discussed. Comparison to free CO and to CO adsorbed on metal surfaces are made. An assignment of the valence levels is achieved using an intensity model. The anomalous dispersion of the narrow band in CO adsorbed on Cu seems to be related to the localization properties of the corresponding 7a1g level in Cr(CO)6. The C1s and O1s shake-up structures are assigned using the Z+1 approximation, electron energy loss data and data from shake-up spectra of free CO. The Cr core level binding energy shifts relative to Cr metal are shown to vary with the subshell. Electronic structure and vibronic calculations are carried out for the ground and C1s and O1s core ionized states. The results for the vibronic coupling constants and for the vibrational excitations confer more with the observations in the electron energy loss spectra of free CO rather than with the photoelectron spectra of free CO. This supports the notion of a, close to complete, charge transfer screening accompanying ligand core ionization of Cr(CO)6.

No abstract

No abstract

High resolution x-ray excited (1487 eV photon energy) shake-up spectra of C6H6, C6H5OH, and C6H5CH2OH are presented. A large number of new structures are observed and an interpretation is made, for the first π–π* shake-up states, using INDO/CI calculations. The C1s shake-up spectra of C6H6 and C6H5CH2OH are similar but differ substantially from the C6H5OH C1s shake-up spectrum. This is explained as originating from the conjugation of the lone pair O2p orbitals in the latter case. It is also shown that the inelastic scattering excitations fall exactly under the shake-up spectrum. This observation has important consequences for the assignment of shake-up spectra from aromatic ring molecules in the solid phase.