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.
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21 March 2021
Research Article|
March 16 2021
Fragmentation of isocyanic acid, HNCO, following core excitation and ionization
Marius Gerlach
;
Marius Gerlach
1
Institute of Physical and Theoretical Chemistry, University of Würzburg
, 97074 Würzburg, Germany
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Felipe Fantuzzi
;
Felipe Fantuzzi
a)
1
Institute of Physical and Theoretical Chemistry, University of Würzburg
, 97074 Würzburg, Germany
2
Institute of Inorganic Chemistry, University of Würzburg
, 97074 Würzburg, Germany
a)Authors to whom correspondence should be addressed: felipe.fantuzzi@uni-wuerzburg.de; fabian.holzmeier@imec.be; and ingo.fischer@uni-wuerzburg.de
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Lilith Wohlfart;
Lilith Wohlfart
1
Institute of Physical and Theoretical Chemistry, University of Würzburg
, 97074 Würzburg, Germany
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Karina Kopp
;
Karina Kopp
1
Institute of Physical and Theoretical Chemistry, University of Würzburg
, 97074 Würzburg, Germany
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Bernd Engels
;
Bernd Engels
1
Institute of Physical and Theoretical Chemistry, University of Würzburg
, 97074 Würzburg, Germany
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John Bozek
;
John Bozek
3
Synchrotron SOLEIL
, 91192 Gif-sur-Yvette, France
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Christophe Nicolas
;
Christophe Nicolas
3
Synchrotron SOLEIL
, 91192 Gif-sur-Yvette, France
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Dennis Mayer
;
Dennis Mayer
4
Institut für Physik und Astronomie, Universität Potsdam
, 14476 Potsdam-Golm, Germany
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Markus Gühr
;
Markus Gühr
4
Institut für Physik und Astronomie, Universität Potsdam
, 14476 Potsdam-Golm, Germany
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Fabian Holzmeier
;
5
Dipartimento di Fisica, Politecnico di Milano
, 20133 Milano, Italy
a)Authors to whom correspondence should be addressed: felipe.fantuzzi@uni-wuerzburg.de; fabian.holzmeier@imec.be; and ingo.fischer@uni-wuerzburg.de
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Ingo Fischer
Ingo Fischer
a)
1
Institute of Physical and Theoretical Chemistry, University of Würzburg
, 97074 Würzburg, Germany
a)Authors to whom correspondence should be addressed: felipe.fantuzzi@uni-wuerzburg.de; fabian.holzmeier@imec.be; and ingo.fischer@uni-wuerzburg.de
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a)Authors to whom correspondence should be addressed: felipe.fantuzzi@uni-wuerzburg.de; fabian.holzmeier@imec.be; and ingo.fischer@uni-wuerzburg.de
b)
Present address: Imec, 3001 Leuven, Belgium.
J. Chem. Phys. 154, 114302 (2021)
Article history
Received:
January 17 2021
Accepted:
February 26 2021
Citation
Marius Gerlach, Felipe Fantuzzi, Lilith Wohlfart, Karina Kopp, Bernd Engels, John Bozek, Christophe Nicolas, Dennis Mayer, Markus Gühr, Fabian Holzmeier, Ingo Fischer; Fragmentation of isocyanic acid, HNCO, following core excitation and ionization. J. Chem. Phys. 21 March 2021; 154 (11): 114302. https://doi.org/10.1063/5.0044506
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