Double and triple ionisation of isocyanic acid
Double and triple ionisation of isocyanic acid
Double and triple ionisation spectra of the reactive molecule isocyanic acid (HNCO) have been measured using multi-electron and ion coincidence techniques combined with synchrotron radiation and compared with high-level theoretical calculations. Vertical double ionisation at an energy of 32.8 ± 0.3 eV forms the 3A” ground state in which the HNCO2+ ion is long lived. The vertical triple ionisation energy is determined as 65 ± 1 eV. The core-valence double ionisation spectra resemble the valence photoelectron spectrum in form, and their main features can be understood on the basis of a simple and rather widely applicable Coulomb model based on the characteristics of the molecular orbitals from which electrons are removed. Characteristics of the most important dissociation channels are examined and discussed.
Eland, J.H.D.
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Squibb, R.J.
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Sterling, A.J.
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Wallner, M.
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Hult Roos, A.
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Andersson, S.
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Axelsson, V.
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Johansson, E.
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Teichter, A.
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Stranges, S.
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Brunetti, B.
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Dyke, J.M.
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Duarte, F.
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Feifel, R.
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1 December 2020
Eland, J.H.D.
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Squibb, R.J.
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Sterling, A.J.
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Wallner, M.
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Hult Roos, A.
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Andersson, S.
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Axelsson, V.
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Johansson, E.
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Teichter, A.
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Stranges, S.
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Brunetti, B.
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Dyke, J.M.
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Duarte, F.
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Feifel, R.
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Eland, J.H.D., Squibb, R.J., Sterling, A.J., Wallner, M., Hult Roos, A., Andersson, S., Axelsson, V., Johansson, E., Teichter, A., Stranges, S., Brunetti, B., Dyke, J.M., Duarte, F. and Feifel, R.
(2020)
Double and triple ionisation of isocyanic acid.
Scientific Reports, 10 (1), [2288].
(doi:10.1038/s41598-020-59217-7).
Abstract
Double and triple ionisation spectra of the reactive molecule isocyanic acid (HNCO) have been measured using multi-electron and ion coincidence techniques combined with synchrotron radiation and compared with high-level theoretical calculations. Vertical double ionisation at an energy of 32.8 ± 0.3 eV forms the 3A” ground state in which the HNCO2+ ion is long lived. The vertical triple ionisation energy is determined as 65 ± 1 eV. The core-valence double ionisation spectra resemble the valence photoelectron spectrum in form, and their main features can be understood on the basis of a simple and rather widely applicable Coulomb model based on the characteristics of the molecular orbitals from which electrons are removed. Characteristics of the most important dissociation channels are examined and discussed.
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IsoCyanicAcid2020
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Accepted/In Press date: 24 January 2020
e-pub ahead of print date: 10 February 2020
Published date: 1 December 2020
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Funding Information:
This work has been financially supported by the Swedish Research Council (VR) and the Knut and Alice Wallenberg Foundation, Sweden. We thank the Helmholtz Zentrum Berlin for the allocation of synchrotron radiation beam time and the staff of BESSY-II for smooth running of the storage ring during the single-bunch runtime. The research leading to these results has received funding from the European Union’s Horizon 2020 research and innovation programme under grant agreement No 730872. A.J.S. thanks the Oxford-Radcliffe Scholarship for a studentship and the EPSRC Centre for Doctoral Training in Synthesis for Biology and Medicine for a studentship (EP/L015838/1), generously supported by AstraZeneca, Diamond Light Source, Defence Science and Technology Laboratory, Evotec, GlaxoSmithKline, Janssen, Novartis, Pfizer, Syngenta, Takeda, UCB and Vertex. A.J.S. and F.D. thank the EPSRC Tier‐2 National HPC Facility Service (http://www.cirrus.ac.uk), and the EPSRC Centre for Doctoral Training for Theory and Modelling in Chemical Sciences (EP/L015722/1) for providing access to the Dirac cluster at Oxford. Open access funding provided by University of Gothenburg.
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© 2020, The Author(s).
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Local EPrints ID: 437962
URI: http://eprints.soton.ac.uk/id/eprint/437962
ISSN: 2045-2322
PURE UUID: 23edc387-13a3-46ed-9709-00d20f4a3e59
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Date deposited: 24 Feb 2020 17:31
Last modified: 17 Mar 2024 02:34
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Contributors
Author:
J.H.D. Eland
Author:
R.J. Squibb
Author:
A.J. Sterling
Author:
M. Wallner
Author:
A. Hult Roos
Author:
S. Andersson
Author:
V. Axelsson
Author:
E. Johansson
Author:
A. Teichter
Author:
S. Stranges
Author:
B. Brunetti
Author:
F. Duarte
Author:
R. Feifel
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