Article ID Journal Published Year Pages File Type
1883803 Radiation Physics and Chemistry 2006 4 Pages PDF
Abstract
We have introduced a new approach for the calculation of the shake-up structures of molecular photoelectron spectra, based on the combination of time-dependent density functional theory (TD-DFT) and equivalent core hole (or Z+1) approximation. The method, suitable for large molecules, has been applied to compute the complex shake-up states associated with the carbon 1s X-ray photoelectron spectroscopy (XPS) of metal-free and nickel phthalocyanines (H2Pc and NiPc, respectively). A similar satellite profile emerges for both molecules.
Related Topics
Physical Sciences and Engineering Physics and Astronomy Radiation
Authors
, ,