Lookup NU author(s): Dr Thomas Penfold
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We present a theoretical analysis for the K- and L2/3-edge static and picosecond X-ray absorption spectra of [Fe(bpy)3]2+. Simulations of the pre-edge region at the Fe K-edge using time-dependent density functional theory demonstrate the importance of Hartree–Fock exchange within the exchange–correlation functional, especially when describing charge transfer and 1s→3d transitions. This becomes particularly relevant for range separated functionals, for which the incorporation of Hartree–Fock exchange at short range decreases the absolute error in the excitation energy usually observed using TD-DFT. Finally, we compute and interpret the L2/3-edge spectrum using the Restricted Open-Shell Configuration Interaction Singles method.
Author(s): Capano G, Penfold TJ, Besley NA, Milne CJ, Reinhard M, Rittmann-Frank H, Glatzel P, Abela R, Rothlisberger U, Chergui M, Tavernelli I
Publication type: Article
Publication status: Published
Journal: Chemistry Physics Letters
Print publication date: 01/07/2013
Online publication date: 01/07/2013
Acceptance date: 01/07/2013
ISSN (electronic): 1948-7185
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