ExoMol line lists - XLVII. Rovibronic molecular line list of the calcium monohydroxide radical (CaOH)
ExoMol line lists - XLVII. Rovibronic molecular line list of the calcium monohydroxide radical (CaOH)
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ExoMol 系列列表 - XLVII。
DOI：
10.1093/mnras/stac2462
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发表时间：
2022
影响因子：
4.8
通讯作者：
Owens A
中科院分区：
文献类型：
--
作者：
Owens A
未来对恒星和系外行星大气中一氢氧化钙自由基（CaOH）的任何检测都将依赖于准确的分子不透明度数据。在这里，我们提出了第一个全面的 CaOH 分子谱系列表，涵盖了-旋转-振动-电子和-旋转-振动带。新计算的 OYT6 谱线列表包含 320 万个能级之间超过 242 亿个跃迁，旋转激发高达 J= 175.5。它适用于高达 T= 3000 K 的温度，涵盖 0–35 000 cm−1 范围（波长 λ > 0.29 μm），用于旋转、旋转振动和电子跃迁。 16 000 cm−1（λ = 0.63 μm）附近的强波段可能会引起未来天文观测的兴趣，特别是在温度可能变得极高的热岩石系外行星中。 OYT6 线列表是使用经验精炼和状态势能表面、高水平实验室起始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，这些对于正确建模 CaOH 谱是必要的。 CaOH 线列表的后处理已进行，以便使其适合高分辨率应用，即通过用更准确的经验导出值（如果可用）替换计算的能级，从而提高某些区域中预测线位置的准确性。 OYT6 系列列表可从 ExoMol 数据库 www.exomol.com 和 CDS 天文数据库获取。
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–rotation-vibration-electronic and–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 toJ= 175.5. It is applicable to temperatures up toT= 3000 K and covers the 0–35 000 cm−1range (wavelengths λ > 0.29 μm) for rotational, rotation-vibration and the–electronic transitions. The strong band around 16 000 cm−1(λ = 0.63 μm) 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 refinedandstate potential energy surfaces, high-levelab initiotransition 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 data base at www.exomol.com and the CDS astronomical data base.