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Signature of a conical intersection in the dissociative photoionization of formaldehyde

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Abstract

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.

Graphical abstract: Signature of a conical intersection in the dissociative photoionization of formaldehyde

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Article information


Submitted
05 Mar 2020
Accepted
07 Apr 2020
First published
08 Apr 2020

Phys. Chem. Chem. Phys., 2020, Advance Article
Article type
Paper

Signature of a conical intersection in the dissociative photoionization of formaldehyde

A. Zanchet, G. A. García, L. Nahon, L. Bañares and S. Marggi Poullain, Phys. Chem. Chem. Phys., 2020, Advance Article , DOI: 10.1039/D0CP01267J

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