Time-dependent DFT calculations of core electron shake-up states of metal-(free)-phthalocyanines
2006 (English)In: Radiation Physics and Chemistry, ISSN 0969-806X, Vol. 75, no 11, 1578-1581 p.Article in journal (Refereed) Published
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 Is X-ray photoelectron spectroscopy (XPS) of metal-free and nickel phthalocyanines (H2Pc and NiPc, respectively). A similar satellite profile emerges for both molecules.
Place, publisher, year, edition, pages
2006. Vol. 75, no 11, 1578-1581 p.
shake-up, phthalocyanine, time-dependent DFT
IdentifiersURN: urn:nbn:se:kth:diva-5934DOI: 10.1016/j.radphyschem.2005.07.017ISI: 000242185600028ScopusID: 2-s2.0-33750146717OAI: oai:DiVA.org:kth-5934DiVA: diva2:10473
QC 20100929. Uppdaterad från in press till published (20100929). Conference: 20th International Conference on X-Ray and Inner-Shell Processes. Univ Melbourne, Melbourne, AUSTRALIA. JUL 04-08, 2005.2005-09-052005-09-052011-09-29Bibliographically approved