Molecular-frame photoelectron angular distributions of CO in the vicinity of feshbach resonances: an xchem approach
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-fra...
| Autores: | , , , |
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| Tipo de recurso: | artículo |
| Fecha de publicación: | 2021 |
| País: | España |
| Institución: | Universidad Autónoma de Madrid |
| Repositorio: | Biblos-e Archivo. Repositorio Institucional de la UAM |
| Idioma: | inglés |
| OAI Identifier: | oai:repositorio.uam.es:10486/700285 |
| Acceso en línea: | http://hdl.handle.net/10486/700285 https://dx.doi.org/10.1021/acs.jctc.1c00480 |
| Access Level: | acceso abierto |
| Palabra clave: | Ionization Photoelectron Feshbach Resonances Química |
| Sumario: | 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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