Molecular-frame photoelectron angular distributions of CO in the vicinity of feshbach resonances: an xchem approach
EntityUAM. Departamento de Química
PublisherAmerican Chemical Society
10.1021/acs.jctc.1c00480Journal of Chemical Theory and Computation 17.10 (2021): 6330-6339
ISSN1549-9626 (online); 1549-9618 (print)
Funded byThe 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)
ProjectGobierno de España. CEX2018-000805-M; Gobierno de España. PID2019-105458RB-I00; Gobierno de España. PID2019-106732GB-I00; Gobierno de España. SEV-2016-0686
SubjectsIonization; Photoelectron; Feshbach Resonances; Química
Rights© 2021 American Chemical Society
Esta obra está bajo una Licencia Creative Commons Atribución 4.0 Internacional.
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
Google Scholar:Borràs, Vicent J. - González-Vázquez, Jesús - Argenti, Luca - Martín García, Fernando
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