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Infrared spectra of 16O3 in the 900 - 5600 cm−1 range revisited: Empirical corrections to the S&MPO and HITRAN2020 line lists
Journal of Quantitative Spectroscopy and Radiative Transfer ( IF 2.3 ) Pub Date : 2021-09-14 , DOI: 10.1016/j.jqsrt.2021.107936
Alain Barbe 1 , Semen Mikhailenko 2, 3 , Evgeniya Starikova 2, 4 , Vladimir Tyuterev 1, 2, 4
Affiliation  

The paper presents the results of the analysis of experimental FTS infrared vibration-rotation spectra of 16O3 ozone isotopologue recorded in Reims University in the range from 900 to 5600 cm−1, which was used for the current version of the S&MPO database and web-accessible information system (http://smpo.iao.ru; http://smpo.univ-reims.fr). The majority of the reported data is related to the accurate determination of line positions. New parameters of effective Hamiltonian (EH) models for three polyads of vibrational states {(001), (100)}, {(011), (110)} and {(002), (101), (030), (200)} obtained from accurate fits of observed spectra in 900 – 2200 cm−1 range, have also been described. Further, at the higher wavenumber range 2700 – 5600 cm−1, various perturbations in the observed spectra due to accidental ro-vibrational resonances and which have been at the root of a lack of accuracy in certain regions of the previously published line lists were identified. We have applied empirical corrections to line positions and to corresponding energy levels in cases where the EH models did not provide the target accuracy of 10−3 cm−1 given of more complex polyad structures, which in turn allowed the use of corrected energy levels to compute improved line positions for the hot bands. In terms of line intensities, we publish here the effective dipole moment parameters and the line lists with empirically-determined absolute intensities for the ν13 dyad which are consistent with recent ab initio calculations for the strongest bands. For the higher wavenumber range, the empirical corrections are applied for relative intensities of some series of individual transitions in order to improve the simulation of observed spectra. A significant part of the reported data is included in the 2020 release of the HITRAN database.



中文翻译:

重新审视 900 - 5600 cm-1 范围内 16O3 的红外光谱:对 S&MPO 和 HITRAN2020 线列表的经验修正

本文介绍了兰斯大学在 900 到 5600 cm -1范围内记录的16 O 3臭氧同位素的实验 FTS 红外振动旋转光谱的分析结果,该光谱用于当前版本的 S&MPO 数据库和网络-无障碍信息系统(http://smpo.iao.ru;http://smpo.univ-reims.fr)。大多数报告的数据与准确确定线路位置有关。有效哈密顿量 (EH) 模型的新参数,适用于三种振动状态 {(001), (100)}, {(011), (110)} 和 {(002), (101), (030), (200) )} 从 900 – 2200 cm -1中观察到的光谱的精确拟合获得范围,也有描述。此外,在 2700 – 5600 cm -1的较高波数范围内,由于意外的旋转振动共振而导致观察到的光谱中的各种扰动被识别出来,这些扰动是先前公布的线列表的某些区域缺乏准确性的根源. 在 EH 模型未提供 10 -3 cm -1的目标精度的情况下,我们已对线位置和相应的能级应用经验修正给出了更复杂的多单元结构,这反过来又允许使用校正的能级来计算热带的改进线位置。在线强度方面,我们在此公布了有效偶极矩参数和线列表,其中 ν 13二元组具有经验确定的绝对强度,这与最近对最强波段的从头计算一致。对于更高的波数范围,经验修正适用于一些单独跃迁系列的相对强度,以改进对观测光谱的模拟。报告数据的很大一部分包含在 2020 年发布的 HITRAN 数据库中。

更新日期:2021-10-06
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