Journal Article

PUBDB-2023-07786

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Photoelectron spectroscopy and dissociative photoionization of fulminic acid, HCNO

Gerlach, M. ; Mant, B. ; Preitschopf, T. ; Karaev, E. ; Mayer, D.Extern*DESY* ; Quitián-Lara, H. M. ; Hemberger, P. ; Bozek, J. ; Worth, G. ; Fischer, I. (Corresponding author)Extern*

2023
American Institute of Physics Melville, NY

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Please use a persistent id in citations: doi:10.1063/5.0142194  doi:10.3204/PUBDB-2023-07786

Abstract: 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 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+2Π 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 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 HCNO+ to HNCO+ on the cationic potential energy surface. Zero Kelvin appearance energies for the daughter ions HCO+ and NCO+ have been derived.

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Contributing Institute(s):

1. FS-FLASH (FS-FLASH)

Research Program(s):

1. 631 - Matter – Dynamics, Mechanisms and Control (POF4-631) (POF4-631)

Experiment(s):

1. Measurement at external facility

Appears in the scientific report 2023

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Database coverage:
; ; Clarivate Analytics Master Journal List ; Current Contents - Physical, Chemical and Earth Sciences ; Ebsco Academic Search ; Essential Science Indicators ; IF < 5 ; JCR ; National-Konsortium ; PubMed Central ; SCOPUS ; Science Citation Index Expanded ; Web of Science Core Collection

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