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Ultrafast X-ray/XUV transient absorption spectroscopy is a powerful tool for real-time probing of chemical dynamics. Interpretation of the transient absorption spectra requires knowledge of core-excited potentials, which necessitates assistance from high-level electronic-structure computations. In this study, we investigate Br-3 d  core-excited electronic structures of hydrogen bromide (HBr) using spin-orbit general multiconfigurational quasidegenerate perturbation theory (SO-GMC-QDPT). Potential energy curves and transition dipole moments are calculated from the Franck-Condon region to the asymptotic limit and used to construct core-to-valence absorption strengths for five electronic states of HBr (Σ10  +,      3    Π  1   ,      1    Π  1   ,      3    Π    0  +,      3    Σ  1) and two electronic states of HBr +  ( 2 Π 3∕2 ,  2 Σ 1∕2 ). The results illustrate the capabilities of Br-3 d  edge probing to capture transitions of the electronic-state symmetry as well as nonadiabatic dissociation processes that evolve across avoided crossings. Furthermore, core-to-valence absorption spectra are simulated from the neutralΣ10  +state and the ionicΠ21  /  2  ,  3  /  2states by numerically solving the time-dependent Schrödinger equation and exhibit excellent agreement with the experimental spectrum. The comprehensive and quantitative picture of the core-excited states obtained in this work allows for transparent analysis of the core-to-valence absorption signals, filling gaps in the theoretical understanding of the Br-3 d  transient absorption spectra.

Ab initio investigation of Br-3d core-excited states in HBr and HBr+ toward XUV probing of photochemical dynamics