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Fragmentation of isocyanic acid, HNCO, following core excitation and ionization

Gerlach, Marius, Fantuzzi, Felipe, Wohlfart, Lilith, Kopp, Karina, Engels, Bernd, Bozek, John, Nicolas, Christophe, Mayer, Dennis, Gühr, Markus, Holzmeier, Fabian, and others. (2021) Fragmentation of isocyanic acid, HNCO, following core excitation and ionization. Journal of Chemical Physics, 154 . Article Number 114302. ISSN 0021-9606. (doi:10.1063/5.0044506) (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided) (KAR id:98536)

The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided. (Contact us about this Publication)
Official URL:
https://doi.org/10.1063/5.0044506

Abstract

We report a study on the fragmentation of core-ionized and core-excited isocyanic acid, HNCO, using Auger-electron/photoion coincidence spectroscopy. Site-selectivity is observed both for normal and resonant Auger electron decay. Oxygen 1s ionization leads to the CO+ + NH+ ion pairs, while nitrogen 1s ionization results in three-body dissociation and an efficient fragmentation of the H–N bond in the dication. Upon 1s → 10a′ resonant excitation, clear differences between O and N sites are discernible as well. In both cases, the correlation between the dissociation channel and the binding energy of the normal Auger electrons indicates that the fragmentation pattern is governed by the excess energy available in the final ionic state. High-level multireference calculations suggest pathways to the formation of the fragment ions NO+ and HCO+, which are observed although the parent compound contains neither N–O nor H–C bonds. This work contributes to the goal to achieve and understand site-selective fragmentation upon ionization and excitation of molecules with soft x-ray radiation.

Item Type: Article
DOI/Identification number: 10.1063/5.0044506
Divisions: Divisions > Division of Natural Sciences > Chemistry and Forensics
Funders: Soleil Synchrotron (https://ror.org/01ydb3330)
Coordenação de Aperfeicoamento de Pessoal de Nível Superior (https://ror.org/00x0ma614)
Alexander von Humboldt Foundation (https://ror.org/012kf4317)
Deutsche Forschungsgemeinschaft (https://ror.org/018mejw64)
Volkswagen Foundation (https://ror.org/03bsmfz84)
Depositing User: Felipe Fantuzzi
Date Deposited: 30 Nov 2022 15:44 UTC
Last Modified: 04 Mar 2024 17:38 UTC
Resource URI: https://kar.kent.ac.uk/id/eprint/98536 (The current URI for this page, for reference purposes)

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