Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1883803 | Radiation Physics and Chemistry | 2006 | 4 Pages |
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
B. Brena, Y. Luo,