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

  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},
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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  • Qi Yu, J. Bowman
  • Chemistry, Medicine
  • Journal of chemical theory and computation
  • 2016
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