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Título: | Signature of a conical intersection in the dissociative photoionization of formaldehyde |
Autor: | Zanchet, Alexandre CSIC ORCID; García, Gustavo A.; Nahon, Laurent; Bañares, Luis CSIC ORCID; Marggi-Poullain, S. | Fecha de publicación: | 8-abr-2020 | Editor: | Royal Society of Chemistry (UK) | Citación: | Physical Chemistry Chemical Physics 22: 12886-12893 (2020) | Resumen: | The valence-shell photoionization of formaldehyde is investigated by means of combining Photo-Electron Photo-Ion COincidence (PEPICO) experiments and ab initio calculations. The formation of three ion fragments: HCO+, CO+ and H+2, via dissociative photoionization following excitation at 17 eV is discussed. The experimental results consisting of electron-ion kinetic energy correlation diagrams for the corresponding coincident events, i.e. (HCO+, e-), (CO+, e-) and (H+2, e-), as well as the fragment abundance as a function of the binding energy, are complemented by high level electronic structure calculations including potential energy curves and on-the-fly trajectories. The results are consistent with a main relaxation process via internal conversion into rovibrationally excited levels of the H2CO+ ground state, followed by statistical dissociation, preferentially into HCO+. The analysis of the experimental results reveals nevertheless the signature of a conical intersection controlling the dynamics and favoring dissociation into the molecular channel, CO+ + H2. In addition, the minor formation of the H+2 ion is suggested to occur through a roaming pathway on the cation excited state. | Descripción: | 9 pags., 4 figs., 2 tabs. -- This article is part of the themed collection: 2020 PCCP HOT Articles | Versión del editor: | http://dx.doi.org/10.1039/d0cp01267j | URI: | http://hdl.handle.net/10261/223742 | DOI: | 10.1039/d0cp01267j | Identificadores: | doi: 10.1039/d0cp01267j issn: 1463-9076 |
Aparece en las colecciones: | (CFMAC-IFF) Artículos |
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formaldehyde-unformated.pdf | 931,89 kB | Adobe PDF | Visualizar/Abrir |
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