Functional and basis set dependence of K-edge shake-up spectra of molecules
2005 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 122, no 18, 184316- p.Article in journal (Refereed) Published
A straightforward approach for computing the K -edge shake-up spectra of molecules based on equivalent core-hole linear response theory at both Hartree-Fock and density functional theory levels is proposed. Benchmark calculations have been performed to explore its sensitivity to different types of functionals and basis sets for the carbon 1s shake-up spectra of benzene and metal-free phthalocyanine (H2 Pc). A very good agreement with previous theoretical and experimental works for the benzene molecule has been obtained for all the functionals and basis sets tested. Electron correlation is found to be essential for a good description of the H2 Pc system, whose experimental C 1s shake-up spectrum is best reproduced by the hybrid density functional.
Place, publisher, year, edition, pages
2005. Vol. 122, no 18, 184316- p.
Algebra, Approximation theory, Benzene, Binding energy, Computer simulation, Correlation methods, Electron energy levels, Emission spectroscopy, Green's function, Nitrogen compounds, Optimization, X ray photoelectron spectroscopy
IdentifiersURN: urn:nbn:se:kth:diva-5932DOI: 10.1063/1.1891686ISI: 000229275600032ScopusID: 2-s2.0-18844411611OAI: oai:DiVA.org:kth-5932DiVA: diva2:10471
QC 201009152005-09-052005-09-052010-09-15Bibliographically approved