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Towards the intensity consistency of the ozone bands in the infrared range: Ab initio corrections to the S&MPO database
Journal of Quantitative Spectroscopy and Radiative Transfer ( IF 2.3 ) Pub Date : 2021-06-18 , DOI: 10.1016/j.jqsrt.2021.107801
Vladimir Tyuterev , Alain Barbe , Semen Mikhailenko , Evgeniya Starikova , Yurii Babikov

Accurate knowledge of line parameters, and particularly line intensities is of primary importance for satellite, ground based and balloon measurements of the ozone concentration in the atmosphere. Self-consistency in absolute band intensities of ozone in various spectral intervals is necessary to avoid discrepancies in the atmospheric ozone retrieval from different windows. Difficulties in precise experimental characterization of absolute line intensities of this unstable molecule are well known leading to many significant deviations in published intensity values and in spectroscopic compilations. Ab initio intensities computed from the dipole moment functions of our previous works (Tyuterev et al. JCP 2017;146:064304; JCP 2019;150:184303) have permitted achieving a consistency between Stark-effect measurements and various databases in 10 and 5 µm in a good agreement with the most accurate recent experiments. In this paper we extend ab initio corrections to available line lists of ozone band intensities in wider IR range up to the bands with four vibrational quanta. About 40% of intensities were corrected in the 0 - 4122 cm−1 range for thirty cold and hot bands of the main ozone 16O3 isotopologue. Most of them, but not all, were obtained using band specific scaling factors ranging from 0.75 to 1.17 making quite significant changes in the absolute values. The full line lists containing corrected line intensities in the spectral intervals considered in the paper are provided in the Supplementary material for this work. The resulting line list is now available on the web site of the “Spectroscopy and Molecular Properties of Ozone” (S&MPO) information system (http://smpo.iao.ru; http://smpo.univ-reims.fr). A large part of this line list including the ab initio correction reported in this work will be used in the future HITRAN20 update.



中文翻译:

实现红外范围内臭氧波段的强度一致性:对 S&MPO 数据库的从头算校正

准确了解线参数,尤其是线强度,对于大气中臭氧浓度的卫星、地面和气球测量至关重要。不同光谱区间臭氧绝对带强度的自洽性对于避免从不同窗口反演大气臭氧的差异是必要的。这种不稳定分子的绝对线强度的精确实验表征的困难是众所周知的,导致已发表的强度值和光谱汇编中有许多显着偏差。从头开始根据我们之前工作的偶极矩函数计算的强度(Tyuterev et al. JCP 2017;146:064304; JCP 2019;150:184303)允许在 10 和 5 µm 中实现斯塔克效应测量与各种数据库之间的一致性与最近最准确的实验一致。在本文中,我们将ab initio校正扩展到更宽的 IR 范围内可用的臭氧波段强度线列表,直至具有四个振动量子的波段。在 0 - 4122 cm -1范围内对主要臭氧16 O 3 的30 个冷带和热带进行了大约 40% 的强度校正同位素体。它们中的大多数(但不是全部)是使用范围从 0.75 到 1.17 的频带特定缩放因子获得的,这使得绝对值发生了相当大的变化。本工作的补充材料中提供了包含论文中考虑的光谱间隔中校正线强度的完整线列表。现在可以在“臭氧的光谱和分子特性”(S&MPO) 信息系统( http://smpo.iao.ru; http://smpo.univ-reims.fr )的网站上获得所得的谱线列表。该行列表的很大一部分,包括在这项工作中报告的从头开始校正,将在未来的 HITRAN20 更新中使用。

更新日期:2021-07-20
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