2023/05/14 by Seunghoon Lee, Huanchen Zhai, Lee, Seunghoon +3 · 1 citation
Biochemistry, Genetics and Molecular Biology · Materials Science · Physics and Astronomy · #Chemical Physics (physics.chem-ph) #Enzyme Structure and Function #FOS: Physical sciences #Protein Structure and Dynamics #X-ray Spectroscopy and Fluorescence Analysis
paper · pdf · doi:10.48550/arxiv.2305.08184
openalex publication_date 2023/05/14 · openalex created_date 2023/05/17 · openalex updated_date 2026/07/31
We describe an ab initio approach to simulate L-edge X-ray absorption (XAS) and 2p3d resonant inelastic X-ray scattering (RIXS) spectroscopies. We model the strongly correlated electronic structure within a restricted active space and employ a correction vector formulation instead of sum-over-states expressions for the spectra, thus eliminating the need to calculate a large number of intermediate and final electronic states. We present benchmark simulations of the XAS and RIXS spectra of the iron complexes [FeCl4]-1/-2 and [Fe(SCH3)4]-1/-2 and interpret the spectra by deconvolving the correction vectors. Our approach represents a step towards simulating the X-ray spectroscopies of larger metal cluster systems that play a pivotal role in biology.