Molecular-frame photoelectron angular distributions of CO in the vicinity of feshbach resonances: an xchem approach
Entidad
UAM. Departamento de QuímicaEditor
American Chemical SocietyFecha de edición
2021-09-16Cita
10.1021/acs.jctc.1c00480
Journal of Chemical Theory and Computation 17.10 (2021): 6330-6339
ISSN
1549-9626 (online); 1549-9618 (print)DOI
10.1021/acs.jctc.1c00480Financiado por
The work was supported by the European COST Action AttoChem (CA18222) and the Spanish State Research Agency (AEI/ 10.13039/501100011033), Grants PID2019-105458RB-I00 and PID2019-106732GB-I00, “Severo Ochoa” Programme for Centres of Excellence in R&D (SEV-2016-0686) and “María de Maeztu” Programme for Units of Excellence in R&D (CEX2018-000805-M)Proyecto
Gobierno de España. CEX2018-000805-M; Gobierno de España. PID2019-105458RB-I00; Gobierno de España. PID2019-106732GB-I00; Gobierno de España. SEV-2016-0686Versión del editor
https://doi.org/10.1021/acs.jctc.1c00480Materias
Ionization; Photoelectron; Feshbach Resonances; QuímicaDerechos
© 2021 American Chemical SocietyResumen
The advent of ultrashort XUV pulses is pushing for the development of accurate theoretical calculations to describe ionization of molecules in regions where electron correlation plays a significant role. Here, we present an extension of the XCHEM methodology to evaluate laboratory- and molecular-frame photoelectron angular distributions in the region where Feshbach resonances are expected to appear. The performance of the method is demonstrated in the CO molecule, for which information on Feshbach resonances is very scarce. We show that photoelectron angular distributions are dramatically affected by the presence of resonances, to the point that they can completely reverse the preferred electron emission direction observed in direct nonresonant photoionization. This is the consequence of significant changes in the electronic structure of the molecule when resonances decay, an effect that is mostly driven by electron correlation in the ionization continuum. The present methodology can thus be helpful for the interpretation of angularly resolved photoionization time delays in this and more complex molecules
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Google Scholar:Borràs, Vicent J.
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González Vázquez, Jesús
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Argenti, Luca
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Martín García, Fernando
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