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Line coupling and line mixing effects on calculated widths of symmetric-top molecules with the k-degeneracy: A theoretical study of N2-, O2-, and air-broadened lines of CH3I
Journal of Quantitative Spectroscopy and Radiative Transfer ( IF 2.3 ) Pub Date : 2022-05-22 , DOI: 10.1016/j.jqsrt.2022.108273
C. Boulet , Q. Ma

Calculations of the N2-, O2-, and air-broadened widths, together with their temperature dependence exponents have been made for transitions of CH3I in the ν5 and ν6 bands. The calculations are based on a semi-classical line shape formalism developed by the current authors through modifying and refining the Robert-Bonamy formalism. In recent years, we have applied this formalism for linear molecules, symmetric-top molecules with inversion symmetry, and asymmetric-top molecules. For symmetric-top molecules with the k degeneracy such as CH3I, the formalism has a new feature. In this case, one should consider each of the CH3I transitions labeled by ki or f ≠ 0 as a doublet. Then, one needs to consider the effects of the line mixing process between these two components. Comparisons of our theoretical predictions with some data available demonstrate a very reasonable agreement. Finally we propose new experiments at higher perturber pressures that would enable one to check the theoretically calculated relaxation matrices and to extend the analysis to the inter-doublet mixing effects.



中文翻译:

线耦合和线混合对具有 k 简并度的对称顶分子计算宽度的影响:CH3I 的 N2-、O2- 和空气展宽线的理论研究

N 2 -、O 2 - 和空气加宽宽度的计算,连同它们的温度相关指数已用于 CH 3 I 在ν 5和ν 6波段的跃迁。这些计算基于当前作者通过修改和改进 Robert-Bonamy 形式主义而开发的半经典线形形式主义。近年来,我们将这种形式应用于线性分子、具有反转对称性的对称顶分子和不对称顶分子。对于具有 k 简并性的对称顶分子,例如 CH 3 I,形式主义具有新的特征。在这种情况下,应该考虑标记为的每个 CH 3 I 跃迁k i 或 f ≠ 0作为双峰。然后,需要考虑这两个组件之间的线路混合过程的影响。我们的理论预测与一些可用数据的比较证明了非常合理的一致性。最后,我们提出了更高扰动压力下的新实验,这将使人们能够检查理论上计算的松弛矩阵并将分析扩展到双峰间混合效应。

更新日期:2022-05-22
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