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The role of Hartree-Fock exchange in the simulation of X-ray absorption spectra: A study of photoexcited [Fe(bpy)3]2+

Lookup NU author(s): Professor 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.

Publication metadata

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

Year: 2013

Volume: 580

Pages: 179-184

Print publication date: 01/07/2013

Online publication date: 01/07/2013

Acceptance date: 01/07/2013

ISSN (electronic): 1948-7185

Publisher: Elsevier


DOI: 10.1016/j.cplett.2013.06.060


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