Ab-initio investigation of Br-3d core-excited electronic structures of HBr and HBr+
| dc.contributor.author | Kobayashi, Yuki | |
| dc.contributor.author | Zeng, Tao | |
| dc.contributor.author | Neumark, Daniel M. | |
| dc.contributor.author | Leone, Stephen | |
| dc.date.accessioned | 2020-04-17T20:40:34Z | |
| dc.date.available | 2020-04-17T20:40:34Z | |
| dc.date.issued | 2019-01-30 | |
| dc.description.abstract | Ultrafast X-ray absorption spectroscopy is a powerful tool for real-time probing of chemical dynamics. Interpretation of the time-resolved absorption spectra requires knowledge of core-excited potentials, which necessitates assistance from high-level electronic-structure computations. In this study, we investigate Br-3d core-excited electronic structures of hydrogen bromide (HBr) using the spin-orbit general multiconfigurational quasidegenerate perturbation theory (SO-GMC-QDPT). Core-to-valence excitation energies and transition dipole moments are computed as functions of the internuclear distance for five electronic states of HBr (1Σ0+ , 3Π1, 1Π1, 3Π0+ , 3Π1) and two electronic states of HBr+ (2Π3/2, 2Σ1/2). The results illustrate the capabilities of the Br-3d edge probing to capture transitions of electronic-state symmetry as well as nonadiabatic dissociation processes evolving across avoided crossings. Furthermore, core-to-valence absorption spectra are simulated from the neutral and ionic ground states by numerically solving the time-dependent Schrodinger equation, which exhibit an excellent agreement with an experimental spectrum. The calculated comprehensive and quantitative picture of the core-excited potentials allows for transparent analyses of the core-to-valence absorption signals, filling the gap in the theoretical understanding of the Br-3d absorption spectra. | en_US |
| dc.identifier.citation | Structural Dynamics 6 (2019): 014101. | en_US |
| dc.identifier.uri | https://doi.org/10.1063/1.5085011 | en_US |
| dc.identifier.uri | https://hdl.handle.net/10315/37196 | |
| dc.language.iso | en | en_US |
| dc.publisher | AIP Publishing | en_US |
| dc.rights.article | https://aca.scitation.org/doi/10.1063/1.5085011 | en_US |
| dc.rights.journal | https://aca.scitation.org/journal/sdy | en_US |
| dc.rights.publisher | https://aip.scitation.org/ | en_US |
| dc.title | Ab-initio investigation of Br-3d core-excited electronic structures of HBr and HBr+ | en_US |
| dc.title.alternative | Ab initio investigation of Br-3d core-excited states in HBr and HBr+ toward XUV probing of photochemical dynamics | en_US |
| dc.type | Article | en_US |