ExoMol line lists – XL. Rovibrational molecular line list for the hydronium ion (H3O+)

@article{Yurchenko2020ExoMolLL,
  title={ExoMol line lists – XL. Rovibrational molecular line list for the hydronium ion (H3O+)},
  author={Sergei N. Yurchenko and Jonathan Tennyson and Steven Miller and Vladlen V. Melnikov and James O'Donoghue and L. Moore},
  journal={Monthly Notices of the Royal Astronomical Society},
  year={2020},
  volume={497},
  pages={2340-2351}
}
A new line list for hydronium (H$_3$$^{16}$O$^+$) is computed. The line list is based on a new ab initio dipole moment surface (CCSD(T)/aug-cc-pVQZ) and a new empirical potential energy surface (PES). The empirical PES of H$_3$O$^+$ was obtained by refining an ab initio surface through a global fit to the experimentally determined ro-vibrational energies collected from the literature covering the ground, $\nu_1^{\pm}$, $\nu_2^{\pm}$, $2\nu_2^{\pm}$, $\nu_3^{\pm}$ and $\nu_4^{\pm}$ vibrational… Expand
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References

SHOWING 1-10 OF 135 REFERENCES
ExoMol line lists – XXXIX. Ro-vibrational molecular line list for CO2
A new hot line list for the main isotopologue of CO$_2$ is presented. The line list consists of almost 2.5 billion transitions between 3.5 million rotation-vibration states of CO$_2$ in its groundExpand
Accurate prediction of H3O+ and D3O+ sensitivity coefficients to probe a variable proton-to-electron mass ratio
The mass sensitivity of the vibration-rotation-inversion transitions of H$_3{}^{16}$O$^+$, H$_3{}^{18}$O$^+$, and D$_3{}^{16}$O$^+$ is investigated variationally using the nuclear motion programExpand
ExoMol molecular line lists – XXXV. A rotation-vibration line list for hot ammonia
A new hot line list for 14NH3 is presented. The line list CoYuTe was constructed using an accurate, empirically refined potential energy surface and a CCSD(T)/aug-cc-pVQZ ab initio dipole momentExpand
Empirical Line Lists in the ExoMol Database
The ExoMol database aims to provide comprehensive molecular line lists for exoplanetary and other hot atmospheres. The data are expanded by inclusion of empirically derived line lists taken from theExpand
A computed line list for the H2D+ molecular ion
A comprehensive, calculated line list of frequencies and transition probabilities for the singly deuterated isotopologue of H + 3 , H 2 D + , is presented. The line list, called ST1, contains over 22Expand
Ab initio potential energy surface and rovibrational energies of H3O+ and its isotopomers
A new potential energy surface, based on high quality ab initio electronic structure calculations, is presented for the hydronium ion (H3O+). The new potential surface is used in rigorousExpand
Ab Initio Potential for H3O+ → H+ + H2O: A Step to a Many-Body Representation of the Hydrated Proton?
  • Qi Yu, J. Bowman
  • Chemistry, Medicine
  • Journal of chemical theory and computation
  • 2016
TLDR
The PES is used in a two-body representation of the interaction of the proton with two water molecules, including a 2-body H2O-H2O interaction, and is shown to give a realistic description of the Zundel cation H5O2+. Expand
A variationally computed T = 300 K line list for NH3.
TLDR
Comparisons suggest that HITRAN is missing significant ammonia absorptions, particularly in the near-infrared, and a new accurate ab initio dipole moment surface is determined at the frozen core CCSD(T)/aug-cc-pVQZ level. Expand
Infrared spectra of the solvated hydronium ion: Vibrational predissociation spectroscopy of mass-selected H3O+.cntdot.(H2O)n.cntdot.(H2)m
Infrared spectra of the mass-selected clusters H{sub 3}O{sup +}{sm bullet}(H{sub 2}O){sub n}{sm bullet}(H{sub 2}) and H{sub 3}O{sup +}{sm bullet}(H{sub 2}){sub n} (n = 1,2, and 3) were observed byExpand
A variationally computed line list for hot NH3
We present 'BYTe', a comprehensive 'hot' line list for the ro-vibrational transitions of ammonia, 14NH3, in its ground electronic state. This line list has been computed variationally using theExpand
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4
5
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