ExoMol line lists – XXXIX. Ro-vibrational molecular line list for CO2
ExoMol line lists – XXXIX. Ro-vibrational molecular line list for CO2
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ExoMol 系列列表 – CO2 的 Ro 振动分子系列列表。
DOI：
10.1093/mnras/staa1874
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发表时间：
2020
影响因子：
4.8
通讯作者：
J. Tennyson
中科院分区：
文献类型：
--
作者：
S. Yurchenko;Thomas M. Mellor;R. Freedman;R. Freedman;J. Tennyson
提供了 CO2 主要同位素体 12C16O2 的新热线列表。该谱线列表由 CO2 基态电子态的 350 万个旋转振动态之间的近 25 亿个跃迁组成，覆盖波数范围 0–20 000 cm−1 (λ > 0.5 µm)，上限和下限能量阈值分别为 36 000 cm−1 和 16 000 cm−1。旋转振动能量和波函数是使用精确的经验势能表面 Ames-2 进行变分计算的。爱因斯坦系数形式的旋转振动跃迁概率是通过变分程序 TROVE 使用精确的从头算偶极矩曲面来计算的。采用了一种新的 TROVE 实现，它使用精确的核运动动能算子。与现有热线列表进行了比较。该行列表对于系外行星和冷恒星的大气检索很有用。 UCL-4000 系列列表可从 CDS 和 ExoMol 数据库获取。
A new hot line list for the main isotopologue of CO2, 12C16O2 is presented. The line list consists of almost 2.5 billion transitions between 3.5 million rotation-vibration states of CO2 in its ground electronic state, covering the wavenumber range 0–20 000 cm−1 (λ > 0.5 µm) with the upper and lower energy thresholds of 36 000 cm−1 and 16 000 cm−1, respectively. The ro-vibrational energies and wavefunctions are computed variationally using the accurate empirical potential energy surface Ames-2. The ro-vibrational transition probabilities in the form of Einstein coefficients are computed using an accurate ab initio dipole moment surface with variational program TROVE. A new implementation of TROVE which uses an exact nuclear-motion kinetic energy operator is employed. Comparisons with the existing hot line lists are presented. The line list should be useful for atmospheric retrievals of exoplanets and cool stars. The UCL-4000 line list is available from the CDS and ExoMol data bases.
影响因子：
1.4
作者：
J. Tennyson;S. Yurchenko;A. Al-Refaie;Victoria H J Clark;K. Chubb;E. Conway;Akhil Dewan;Maire N Gorman;C. Hill;A. Lynas-Gray;Thomas M. Mellor;Laura K. McKemmish;A. Owens;O. Polyansky;M. Semenov;W. Somogyi;G. Tinetti;Apoorva Upadhyay;I. Waldmann;Yixin Wang;Samuel Wright;O. Yurchenko
通讯作者：
J. Tennyson;S. Yurchenko;A. Al-Refaie;Victoria H J Clark;K. Chubb;E. Conway;Akhil Dewan;Maire N Gorman;C. Hill;A. Lynas-Gray;Thomas M. Mellor;Laura K. McKemmish;A. Owens;O. Polyansky;M. Semenov;W. Somogyi;G. Tinetti;Apoorva Upadhyay;I. Waldmann;Yixin Wang;Samuel Wright;O. Yurchenko