乙烯[式省略]带中氮诱导线展宽系数的扩展计算

IF 2.3 3区 物理与天体物理 Q2 OPTICS Journal of Quantitative Spectroscopy & Radiative Transfer Pub Date : 2024-08-31 DOI:10.1016/j.jqsrt.2024.109176
Sarah Clavier, Jeanna Buldyreva
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引用次数: 0

摘要

对乙烯红外吸收波段中的 3546 条线段进行了室温 N-broadening 系数计算,为大气研究提供了所需的数据,但这些数据在光谱数据库中是缺失的。计算是在之前开发的半经典精确轨迹方法框架内完成的(Buldyreva 和 Nguyen,2008 年)。活性分子被严格地处理为不对称顶,而 perturber 传统上被认为处于基振态。受限于激发振动级的可用数值能量,我们提供了(初始)旋转量子数高达 22 的 P、Q 和 R 子分支(具有可观测强度的线)的数据。此外,受限于高计算成本,还考虑了(初始)旋转量子数高达 22 的(具有可观测强度的)潜在检测线。通过与现有实验结果进行比较验证,这些数据可以取代无法获得的测量结果,并将有助于大气/工业应用。
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Extended calculations of nitrogen-induced line broadening coefficients in the ν7 band of ethylene

Computations of room-temperature N2-broadening coefficients are performed for 3546 lines in the ν7 infrared absorption band of ethylene to provide data required for atmospheric studies but missing in spectroscopic databases. The calculations are done in the framework of a semi-classical exact-trajectory approach developed previously (Buldyreva and Nguyen, 2008). The active molecule is rigorously treated as an asymmetric top and the perturber is traditionally considered to be in its ground vibrational state. The data are provided for the P,RP-, P,RQ- and P,RR-subbranches (lines with ΔKa=±1 having observable intensities) for (initial) rotational quantum numbers J up to 22, limited by the available numerical energies for the excited vibrational level. Moreover, potentially detectable lines with ΔKa=±3 are also considered for J13, limited by high computational cost. Being validated by comparison with existing experimental results, these data can replace unavailable measurements and will be useful for atmospheric/industrial applications.

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来源期刊
CiteScore
5.30
自引率
21.70%
发文量
273
审稿时长
58 days
期刊介绍: Papers with the following subject areas are suitable for publication in the Journal of Quantitative Spectroscopy and Radiative Transfer: - Theoretical and experimental aspects of the spectra of atoms, molecules, ions, and plasmas. - Spectral lineshape studies including models and computational algorithms. - Atmospheric spectroscopy. - Theoretical and experimental aspects of light scattering. - Application of light scattering in particle characterization and remote sensing. - Application of light scattering in biological sciences and medicine. - Radiative transfer in absorbing, emitting, and scattering media. - Radiative transfer in stochastic media.
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