ExoMol行列表-- XLVII。氢氧化钙自由基（CaOH）的旋转振动分子谱线列表
ExoMol line lists -- XLVII. Rovibronic molecular line list of the calcium monohydroxide radical (CaOH)
摘要：
未来任何对恒星和系外行星大气中氢氧化钙自由基（CaOH）的探测都将依赖于精确的分子不透明度数据。在这里，我们提出了CaOH的第一个全面的分子线列表，涵盖了\A- \X \旋转振动电子和\X-\X \旋转振动带。新计算的OYT 6线列表包含超过242亿个跃迁，跃迁在320万个能级之间，旋转激发高达$J=175.5$。它适用于高达$T=3000$ ~K的温度，并覆盖0\，-\，35\，000 ~cm $^{-1}$范围（波长$λ> 0.29$ ~ $μ$ m），用于旋转、旋转-振动和\A -\X \电子跃迁。16\,000 cm $^{-1}$（$λ= 0.63$ ~ $μ$ m）附近的强带可能在未来的天文观测中很有意义，特别是在温度可能变得非常高的热岩系外行星中。OYT 6线列表是使用经验精炼的\X \和\A \状态势能表面、高级\textit{ab initio}跃迁偶极矩表面以及对Renner-Teller和自旋轨道耦合效应的严格处理生成的，这对于正确建模是必要的CaOH光谱。对CaOH谱线列表进行了后处理，以使其适合高分辨率应用，即：通过用更精确的计算得到的值（在可用的情况下）代替计算的能级，从而提高某些区域中预测的线位置的精确度。OYT 6谱线列表可从ExoMol数据库http://www.exomol.com和CDS天文数据库获得。
英文摘要：
Any future detection of the calcium monohydroxide radical (CaOH) in stellar and exoplanetary atmospheres will rely on accurate molecular opacity data. Here, we present the first comprehensive molecular line list of CaOH covering the \A--\X\ rotation-vibration-electronic and \X--\X\ rotation-vibration bands. The newly computed OYT6 line list contains over 24.2 billion transitions between 3.2 million energy levels with rotational excitation up to $J=175.5$. It is applicable to temperatures up to $T=3000$~K and covers the 0\,--\,35\,000~cm$^{-1}$ range (wavelengths $λ> 0.29$~$μ$m) for rotational, rotation-vibration and the \A--\X\ electronic transition. The strong band around 16\,000~cm$^{-1}$ ($λ= 0.63$~$μ$m) is likely to be of interest in future astronomical observations, particularly in hot rocky exoplanets where temperatures can become extremely high. The OYT6 line list has been generated using empirically-refined \X\ and \A\ state potential energy surfaces, high-level \textit{ab initio} transition dipole moment surfaces and a rigorous treatment of both Renner-Teller and spin-orbit coupling effects, which are necessary for correctly modelling the CaOH spectrum. Post-processing of the CaOH line list has been performed so as to tailor it to high-resolution applications, i.e.\ by replacing calculated energy levels with more accurate empirically-derived values (where available), hence improving the accuracy of the predicted line positions in certain regions. The OYT6 line list is available from the ExoMol database at http://www.exomol.com and the CDS astronomical database.
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