Photoionization of the water molecule with XCHEM
Entity
UAM. Departamento de QuímicaPublisher
American Institute of PhysicsDate
2023-04-05Citation
10.1063/5.0139738
Journal of Chemical Physics 158.13 (2023): 134305
ISSN
0021-9606 (print); 1089-7690 (online)DOI
10.1063/5.0139738Funded by
All calculations were performed at the Mare Nostrum Supercomputer of the Red Española de Supercomputación (BSC-RES) and the Centro de Computación Científica de la Universidad Autónoma de Madrid (CCC-UAM). This work was supported by European COST Action CA18222 AttoChem, Project Nos. PDC2021-121073-I00, PID2019-105458RB-I00, and PID2019-106732GB-I00 funded by Grant No. MCIN/AEI/10.13039/501100011033 and by the European Union “NextGenerationEU”/PRTRMICINN programs, the “Severo Ochoa” Program for Centres of Excellence in R & D (Grant No. CEX2020-001039-S), and the “María de Maeztu” Programme for Units of Excellence in R & D (Grant No. CEX2018-000805-M)Project
Gobierno de España. PDC2021-121073-I00; Gobierno de España. PID2019-105458RB-I00; Gobierno de España. PID2019-106732GB-I00; Gobierno de España. CEX2020-001039-S; Gobierno de España. CEX2018-000805-MEditor's Version
https://doi.org/10.1063/5.0139738Subjects
XCHEM; Photoionization; MFPADs; QuímicaNote
The following article appeared in Journal of Chemical Physics 158.13 (2023): 134305 and may be found at https://pubs.aip.org/aip/jcp/article/158/13/134305/2883255/Photoionization-of-the-water-molecule-with?searchresult=1Rights
© 2023 AIP Publishing LLC.Abstract
We have evaluated total and partial photoionization cross sections, β asymmetry parameters, and molecular frame photoelectron angular distributions (MFPADs) of the water molecule by using the XCHEM methodology. This method accounts for electron correlation in the electronic continuum, which is crucial to describe Feshbach resonances and their autoionization decay. We have identified a large number of Feshbach resonances, some of them previously unknown, in the region between 12.2 and 18.7 eV, for which we provide energy positions and widths. Many of these resonances lead to pronounced peaks in the photoionization spectra, some of them remarkably wide (up to 0.2 eV, for resonances converging to the third ionization threshold), which should be observable in high-energy resolution experiments. We show that, in the vicinity of these peaks, both asymmetry parameters and MFPADs vary very rapidly with photoelectron energy, which, as in atoms and simpler molecules, reflects the interference between direct ionization and autoionization, which is mostly driven by electron correlation
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Google Scholar:Fernández Milán, Pedro
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Borrás de Llano, Josep Vicent
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González Vázquez, Jesús
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Martín García, Fernando
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