Skip to main content

Photoelectron spectroscopy and dissociative photoionization of fulminic acid, HCNO

Gerlach, Marius, Mant, Barry P., Preitschopf, Tobias, Karaev, Emil, Mayer, Dennis, Quitián-Lara, Heidy M., Hemberger, Patrick, Bozek, John D, Worth, Graham, Fischer, Ingo and others. (2023) Photoelectron spectroscopy and dissociative photoionization of fulminic acid, HCNO. The Journal of Chemical Physics, 158 (13). Article Number 134303. ISSN 1089-7690. (doi:10.1063/5.0142194) (KAR id:100169)

PDF Author's Accepted Manuscript
Language: English

DOI for this version: 10.22024/UniKent/01.02.100169.3361476

Click to download this file (829kB) Preview
[thumbnail of H. Quitian-Lara - Photoelectron spectroscopy and dissociative photoionization - AAM.pdf]
This file may not be suitable for users of assistive technology.
Request an accessible format
Official URL:


We report a joint experimental and computational study of the photoelectron spectroscopy and the dissociative photoionization of fulminic acid, HCNO. The molecule is of interest to astrochemistry and astrobiology as a potential precursor of prebiotic molecules. Synchrotron radiation was used as the photon source. Dispersive photoelectron spectra were recorded from 10~eV to 22~eV, covering four band systems in the HCNO cation and an ionization energy of 10.83~eV was determined. Transitions into the Renner-Teller distorted $X^+{}^2\Pi$ state of the cation were simulated using wavepacket dynamics based on a vibronic coupling Hamiltonian. Very good agreement between experiment and theory is obtained. While the first excited state of the cation shows only a broad and unstructured spectrum, the next two higher states exhibit a well-resolved vibrational progression. Transitions into the excited electronic states of \cation{HCNO}{+} were not simulated, due to the large number of electronic states that contribute to these transitions. Nevertheless, a qualitative assignment is given, based on the character of the orbitals involved in the transitions. The dissociative photoionization was investigated by photoelectron-photoion coincidence spectroscopy. The breakdown diagram shows evidence for isomerization from \cation{HCNO}{+} to \cation{HNCO}{+} on the cationic potential energy surface. Zero Kelvin appearance energies for the daughter ions \cation{HCO}{+} and \cation{NCO}{+} have been derived.

Item Type: Article
DOI/Identification number: 10.1063/5.0142194
Additional information: For the purpose of open access, the author has applied a CC BY public copyright licence (where permitted by UKRI, an Open Government Licence or CC BY ND public copyright licence may be used instead) to any Author Accepted Manuscript version arising.
Uncontrolled keywords: Physical and Theoretical Chemistry, General Physics and Astronomy
Subjects: Q Science > QD Chemistry
Divisions: Divisions > Division for the Study of Law, Society and Social Justice > School of Social Policy, Sociology and Social Research > Centre for Health Services Studies
Funders: Deutsche Forschungsgemeinschaft (
Engineering and Physical Sciences Research Council (
SWORD Depositor: JISC Publications Router
Depositing User: JISC Publications Router
Date Deposited: 22 Feb 2023 16:15 UTC
Last Modified: 01 Jun 2023 11:49 UTC
Resource URI: (The current URI for this page, for reference purposes)
Gerlach, Marius:
Mant, Barry P.:
Karaev, Emil:
Mayer, Dennis:
Quitián-Lara, Heidy M.:
Hemberger, Patrick:
Bozek, John D:
Worth, Graham:
Fischer, Ingo:
  • Depositors only (login required):

Total unique views for this document in KAR since July 2020. For more details click on the image.