Author/Authors :
Capano، نويسنده , , G. and Penfold، نويسنده , , T.J. and Besley، نويسنده , , N.A. and Milne، نويسنده , , C.J. and Reinhard، نويسنده , , M. and Rittmann-Frank، نويسنده , , H. and Glatzel، نويسنده , , P. and Abela، نويسنده , , R. and Rothlisberger، نويسنده , , U. and Chergui، نويسنده , , M. and TAVERNELLI، نويسنده , , I.، نويسنده ,
Abstract :
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.
