Sensitivity of Kβ mainline X-ray emission to structural dynamics in iron photosensitizer.

ABSTRACT: Photochemistry and photophysics processes involve structures far from equilibrium. In these reactions, there is often strong coupling between nuclear and electronic degrees of freedom. For first-row transition metals, Kβ X-ray emission spectroscopy (XES) is a sensitive probe of electronic structure due to the direct overlap between the valence orbitals and the 3p hole in the final state. Here the sensitivity of Kβ mainline (Kβ_1,3) XES to structural dynamics is analyzed by simulating spectral changes along the excited state dynamics of an iron photosensitizer [Fe^II(bmip)₂]²⁺ [bmip = 2,6-bis(3-methyl-imidazole-1-ylidine)-pyridine], using both restricted active space (RAS) multiconfigurational wavefunction theory and a one-electron orbital-energy ap

SUBMITTER: Rogvall J 

PROVIDER: S-EPMC10091363 | biostudies-literature | 2023 Apr

REPOSITORIES: biostudies-literature