论文标题
EXOMOL线列表-XL。 Hydronium离子的RO振动分子线列表（H $ _3 $ O $^+$）
ExoMol line lists -- XL. Ro-vibrational molecular line list for the hydronium ion (H$_3$O$^+$)
论文作者
论文摘要
计算了Hydronium（H $ _3 $$^{16} $ o $^+$）的新产品列表。该行列表基于新的Ab Inti算偶极矩表面（CCSD（T）/Aug-CC-PVQZ）和新的经验势能表面（PES）。 h $ _3 $ o $^+$的经验PE是通过通过全球拟合来完善从覆盖地面的文献中收集的实验确定的RO振动能量来获得的，从$ν_4^{\ pm} $振动状态。行列表涵盖了波数范围高达10 000 cm $^{ - 1} $（波长$>1μ$ m），对于高达$ t = 1500 $ k的温度，应完整。讨论了太阳系巨型行星光谱中氢气的检测前景以及系外行星。 EXEL线列表可从Exomol和CD数据库中公开获得。
A new line list for hydronium (H$_3$$^{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, $ν_1^{\pm}$, $ν_2^{\pm}$, $2ν_2^{\pm}$, $ν_3^{\pm}$ and $ν_4^{\pm}$ vibrational states. The line list covers the wavenumber range up to 10 000 cm$^{-1}$ (wavelengths $>1 μ$m) and should be complete for temperatures up to $T=1500$ K. This is the first comprehensive line list for H$_3$O$^+$ with extensive wavenumber coverage and accurate transitional probabilities. Prospects of detection of hydronium in spectra of solar system giant planets as well as exoplanets are discussed. The eXeL line list is publicly available from the ExoMol and CDS databases.
