Theoretical Study of Photoionization Processes in Fe(C5H5)2

Density Functional calculations have been carried out to determine the photoionization cross section and the asymmetry parameter profiles of Fe(C5H5)2, using an explicit treatment of the continuum wave function. An accurate numerical treatment is employed to ensure convergence of the calculated photoemission profiles without further potential approximation. All valence and carbon and metal core ionizations are investigated over a wide energy range. A very satisfactory agreement is obtained with the vast experimental data available for this molecule, indicating that the present LDA level of theory is generally adequate to interpret the complete photoemission spectra in organometallic compounds, with the only exception being autoionization resonances, allowing extraction of chemically relevant information from the spectra and resolution of uncertain assignments. The analysis of the calculated cross sections allows us to definitely uphold the experimental assignment of the first four outer valence ionization...