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Joint survey of the experimental high-resolution spectra of H16O37Cl and H16O35Cl with a reanalysis of the 2ν2 band
Journal of Molecular Spectroscopy ( IF 1.4 ) Pub Date : 2023-09-16 , DOI: 10.1016/j.jms.2023.111834
Gábor Ecseri , Irén Simkó , Tibor Furtenbacher , Balázs Rácsai , Luciano Fusina , Gianfranco Di Lonardo , Kirk A. Peterson , Attila G. Császár

The study starts with a detailed analysis of all the high-resolution rovibrational transitions measured for the minor hypochlorous acid isotopologue H16O37Cl, employing the Marvel (Measured Active Rotational-Vibrational Energy Levels) procedure. The survey considers 16 sources, the wavenumber coverage of the transitions extends from the microwave to the visible region, corresponding to 13 vibrational parent states. Experimental transitions data from older (1994, 1996, and 2000) sources, not published explicitly in the original papers, are presented in here for the first time; the newly reported transitions represent about one third of all the transitions assigned for H16O37Cl. Then a minor update to the transitions and levels of H16O35Cl published in J. Mol. Spectrosc. 384 (2022) 111561 is provided. Proper labelling and internal consistency of the transitions and the empirical rovibrational energies of H16O35Cl and H16O37Cl is enforced utilizing effective Hamiltonian (EH) and first-principles variational nuclear-motion computation results. An iteratively updated line list, based on empirical and EH rovibrational energy levels and first-principles intensities, is used to assign a significant number of new transitions in the 2ν2 band (2300–2800 cm−1) for both isotopologues. At the end, for H16O35Cl/H16O37Cl, from the total of 20 349/10 266 experimentally measured transitions considered, 20 119/10 124 could be validated, allowing the derivation of 5760/3933 empirical rovibrational energy levels with well-defined uncertainties. Improved parameters for an effective Hamiltonian corresponding to the 2ν2 state are given. A comparison with data in the canonical spectroscopic line-by-line database HITRAN is also provided.



中文翻译:

H16O37Cl 和 H16O35Cl 实验高分辨率光谱的联合调查以及 2ν2 波段的重新分析

该研究首先采用Marvel(测量主动旋转振动能级)程序对次氯酸同位素体 H 16 O 37 Cl测量的所有高分辨率旋转跃迁进行详细分析。该调查考虑了16个源,跃迁的波数覆盖范围从微波延伸到可见光区域,对应于13个振动母态。来自较旧来源(1994 年、1996 年和 2000 年)的实验跃迁数据(未在原始论文中明确发表)首次在此处呈现;新报告的跃迁约占 H 16 O 37所有跃迁的三分之一克莱。然后对 J. Mol 上发表的H 16 O 35 Cl的跃迁和能级进行了小幅更新。光谱。提供了 384 (2022) 111561。利用有效的哈密顿量(EH)和第一原理变分核运动计算结果,可以实现H 16 O 35 Cl 和 H 16 O 37 Cl的跃迁和经验振动能量的正确标记和内部一致性。基于经验和 EH 振动能级和第一原理强度的迭代更新的线列表,用于分配大量新的跃迁2ν2两个同位素体的谱带(2300–2800 cm -1 )。最后,对于 H 16 O 35 Cl/H 16 O 37 Cl,从总共 20  349/10  266 个实验测量的跃迁中,可以验证 20  119/10  124 个跃迁,从而推导出 5760/3933 个经验振动能具有明确的不确定性的水平。有效哈密顿量的改进参数对应于2ν2状态给出。还提供了与规范光谱逐行数据库 HITRAN 中数据的比较。

更新日期:2023-09-16
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