ExoMol line lists – XLV. Rovibronic molecular line lists of calcium monohydride (CaH) and magnesium monohydride (MgH)
ExoMol line lists – XLV. Rovibronic molecular line lists of calcium monohydride (CaH) and magnesium monohydride (MgH)
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ExoMol 系列列表 – 一氢化钙 (CaH) 和一氢化镁 (MgH) 的 Rovibronic 分子系列列表。
DOI：
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发表时间：
2022
影响因子：
4.8
通讯作者：
J. Tennyson
中科院分区：
文献类型：
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作者：
A. Owens;Sophie Dooley;Luke McLaughlin;Brandon Tan;Guanming Zhang;S. Yurchenko;J. Tennyson
本文列出了一氢化钙（40Ca~（1H））和一氢化镁（24Mg~（1H））及其次要同位素（25Mg~（1H）和26Mg~（1H））的新分子谱线。旋转-振动-电子（旋振电子）谱线列表，命名为XAB，考虑了0 - 30 000 cm − 1区域（波长λ> 0.33 μ m）中X 2 π +、A 2 π和B/B ′ 2 π +电子态的跃迁，适用于高达5000 K的温度。对CaH和MgH已发表的光谱文献进行全面分析，以获得新的广泛的数据集，准确的rovibronic能级与测量不确定性和一致的量子数标签。这些数据集用于产生CaH和MgH的新光谱模型，包括新的精细化势能曲线和不同电子状态之间的耦合（例如自旋轨道，电子角动量，Born-Oppenheimer击穿，自旋旋转，Λ-加倍）和先前发表的从头算跃迁偶极矩曲线。沿着爱因斯坦A系数，状态寿命和Landé g因子，后者是特别有用的CaH和MgH可以用来探测恒星磁场。在后处理行列表时，计算的能级已被更准确的经验值（如果可用）取代，从而使行列表适合高分辨率应用。XAB线列表可从ExoMol数据库www.example.com和CDS天文数据库获得。
New molecular line lists for calcium monohydride (40Ca1H) and magnesium monohydride (24Mg1H) and its minor isotopologues (25Mg1H and 26Mg1H) are presented. The rotation-vibration-electronic (rovibronic) line lists, named XAB, consider transitions involving the X 2Σ+, A 2Π, and B/B′ 2Σ+ electronic states in the 0–30 000 cm−1 region (wavelengths λ > 0.33 μm) and are suitable for temperatures up to 5000 K. A comprehensive analysis of the published spectroscopic literature on CaH and MgH is used to obtain new extensive datasets of accurate rovibronic energy levels with measurement uncertainties and consistent quantum number labelling. These datasets are used to produce new spectroscopic models for CaH and MgH, composed of newly empirically-refined potential energy curves and couplings in/between the different electronic states (e.g. spin-orbit, electronic angular momentum, Born-Oppenheimer breakdown, spin-rotation, Λ-doubling) and previously published ab initio transition dipole moment curves. Along with Einstein A coefficients, state lifetimes and Landé g-factors are provided, the latter being particularly useful as CaH and MgH can be used to probe stellar magnetic fields. Computed energy levels have been replaced with the more accurate empirical values (if available) when post-processing the line lists, thus tailoring the line lists to high resolution applications. The XAB line lists are available from the ExoMol database at www.exomol.com and the CDS astronomical database.