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@ARTICLE{Gerlach:641984,
      author       = {Gerlach, Marius and Schneider, Noël René and Petrić,
                      Sara and Kaur, Hunarpreet and Changala, P. Bryan and
                      Redlich, Britta and Brünken, Sandra},
      title        = {{C}ryogenic {I}nfrared {A}ction {S}pectroscopy of
                      [{H}$_2${NCO}]$^+$ and [{H}$_2${NCS}]$^+$ , {P}rotonated
                      {F}orms of {I}nterstellar {HNCO} and {HNCS}},
      journal      = {The journal of physical chemistry / A},
      volume       = {129},
      number       = {45},
      issn         = {1089-5639},
      address      = {Washington, DC},
      publisher    = {American Chemical Society},
      reportid     = {PUBDB-2025-05271},
      pages        = {10339 - 10347},
      year         = {2025},
      note         = {cc-by},
      abstract     = {HNCS, isothiocyanic acid, and HNCO, isocyanic acid, are
                      important molecules in the interstellar medium due to their
                      composition of the essential atoms for organic life and
                      their possible prebiotic role. They are assumed to be formed
                      by dissociative recombination of their protonated versions,
                      [H$_2$NCO]$^+$ and [H$_2$NCS]$^+$, where protonation may
                      occur either on the N- or the O/S-atom. Here, we report the
                      investigation of [H$_2$NCO]$^+$ and [H$_2$NCS]$^+$ by
                      broadband infrared (IR) spectroscopy in a cryogenic 22-pole
                      ion trap instrument via tag-free leak-out spectroscopy.
                      Infrared radiation in the range of 450–3500 cm–1 was
                      provided by the infrared free-electron laser FELIX-2 at
                      HFML–FELIX. We predominantly observe the N-protonated
                      isomers, H$_2$NCS$^+$ and H$_2$NCO$^+$, with potentially a
                      small contribution of H$_2$NCOH$^+$. Five fundamental
                      transitions in the range of 450–3500 cm$^{–1}$ were
                      observed of H$_2$NCO$^+$ and eight fundamental and
                      overtone/combination bands of H$_2$NCS$^+$. The transitions
                      are assigned with the help of quantum-chemical calculations
                      using a combination of CCSD(T)/cc-pCVTZ for anharmonic
                      transition energies and ωB97XD/cc-pVQZ for anharmonic
                      transition intensities. Several modes show a rotational
                      substructure, which is discussed in detail for the
                      ν$_5$(b$_1$) bending vibrational mode of H$_2$NCS$^+$. The
                      data presented in this paper is the first experimental study
                      investigating the IR spectra of these ions and also the
                      first experimental investigation of [H$_2$NCS]$^+$. This
                      work provides important reference data for upcoming studies
                      of formation mechanisms of HNCO and HNCS at cryogenic
                      conditions.},
      cin          = {FS},
      ddc          = {530},
      cid          = {I:(DE-H253)FS-20120806},
      pnm          = {631 - Matter – Dynamics, Mechanisms and Control
                      (POF4-631)},
      pid          = {G:(DE-HGF)POF4-631},
      experiment   = {EXP:(DE-MLZ)External-20140101},
      typ          = {PUB:(DE-HGF)16},
      doi          = {10.1021/acs.jpca.5c04708},
      url          = {https://bib-pubdb1.desy.de/record/641984},
}