The W2020 Database of Validated Rovibrational Experimental Transitions and Empirical Energy Levels of Water Isotopologues. II. H217O and H218O with an Update to H216O
The W2020 Database of Validated Rovibrational Experimental Transitions and Empirical Energy Levels of Water Isotopologues. II. H217O and H218O with an Update to H216O
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DOI：
10.1063/5.0030680
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发表时间：
2020-12-01
影响因子：
4.3
通讯作者：
Csaszar, Attila G.
中科院分区：
文献类型：
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作者：
Furtenbacher, Tibor;Tobias, Roland;Csaszar, Attila G.
在Furtenbacher等人的工作[J. Phys. Chem. Ref. Data 49，033101（2020）]中引入的水同位素的经验证实验跃迁和准确经验能级的W2020数据库更新了（H2O）-O-16，并新填充了（H2O）-O-17和（H2O）-O-18的数据。在本研究中使用的（H2O）-O-17/（H2O）-O-18光谱数据收集从65/87源，与源安排成76/99段，并在这些段的数据产生27 045/66 166（主要是测量）振转跃迁和5278/6865经验能级与适当的不确定性。对（H2O）-O-16、（H2O）-O-17和（H2O）-O-18的整理跃迁的处理和验证使用了最新的基于XML的MARVEL（测量的主动旋转振动能级）协议和代码，称为xMARVEL。（H_2O）-O-17和（H_2O）-O-18的经验振转能级分别在3204 cm（-1）和4031 cm（-1）处形成一个完整的集合。分别报道了（H_2O）-O-17和（H_2O）-O-18的37和52态的振动带起源。本研究的光谱数据扩展并改进了国际纯粹与应用化学联合会任务组在2010年整理的数据[J. Tennyson et al.，J. Quant。光谱Radiat. Transfer 110，2160（2010）]以及HITRAN 2016信息系统中报告的那些。在对W2020-（H2O）-O-16数据集进行了一次微小但重要的更新后，对系列（H2O）-O-16，（H2O）-O-17，和（H2O）-O-18促进了在这三种水同位素物之间开发一套一致的标记，并使用结合xMARVEL结果和精确的变分核运动计算。为此，9925/8409的伪实验水平已得出（H2O）-O-17/（H2O）-O-18，显着提高了这两个次要的水同位素准确线的覆盖范围，直到可见光区。W2020数据库现在包含了几乎所有的过渡，除了那些（HDO）-O-16，需要一个成功的大气水蒸气光谱建模。
The W2020 database of validated experimental transitions and accurate empirical energy levels of water isotopologues, introduced in the work of Furtenbacher et al. [J. Phys. Chem. Ref. Data 49, 033101 (2020)], is updated for (H2O)-O-16 and newly populated with data for (H2O)-O-17 and (H2O)-O-18. The (H2O)-O-17/(H2O)-O-18 spectroscopic data utilized in this study are collected from 65/87 sources, with the sources arranged into 76/99 segments, and the data in these segments yield 27 045/66 166 (mostly measured) rovibrational transitions and 5278/6865 empirical energy levels with appropriate uncertainties. Treatment and validation of the collated transitions of (H2O)-O-16, (H2O)-O-17, and (H2O)-O-18 utilized the latest, XML-based version of the MARVEL (Measured Active Rotational-Vibrational Energy Levels) protocol and code, called xMARVEL. The empirical rovibrational energy levels of (H2O)-O-17 and (H2O)-O-18 form a complete set through 3204 cm(-1) and 4031 cm(-1), respectively. Vibrational band origins are reported for 37 and 52 states of (H2O)-O-17 and (H2O)-O-18, respectively. The spectroscopic data of this study extend and improve the data collated by an International Union of Pure and Applied Chemistry Task Group in 2010 [J. Tennyson et al., J. Quant. Spectrosc. Radiat. Transfer 110, 2160 (2010)] as well as those reported in the HITRAN2016 information system. Following a minor but significant update to the W2020-(H2O)-O-16 dataset, the joint analysis of the rovibrational levels for the series (H2O)-O-16, (H2O)-O-17, and (H2O)-O-18 facilitated development of a consistent set of labels among these three water isotopologues and the provision of accurate predictions of yet to be observed energy levels for the minor isotopologues using the combination of xMARVEL results and accurate variational nuclear-motion calculations. To this end, 9925/8409 pseudo-experimental levels have been derived for (H2O)-O-17/(H2O)-O-18, significantly improving the coverage of accurate lines for these two minor water isotopologues up to the visible region. The W2020 database now contains almost all of the transitions, apart from those of (HDO)-O-16, required for a successful spectroscopic modeling of atmospheric water vapor.