Photoionization of [(eta-C6H6)(2)Cr] with the explicit continuum B-spline density-functional method

摘要

The cross section and asymmetry parameter profiles of (C6H6)(2)Cr have been calculated with a method based on the density-functional theory with an explicit treatment of the continuum wave function, with a single center basis set of B-spline functions and with an exchange-correlation potential with the correct Coulomb asymptotic behavior. The method has proven efficient from the outer valence states up to the metal and carbon core. The results are in good agreement with the available experimental data, and suggest that important features, not yet measured, should be present in the high-energy range of the valence and core profiles. (C) 2001 American Institute of Physics. [References: 40]