H16O37Cl和H16O35Cl实验高分辨率光谱的联合调查和2ν2波段的再分析

IF 1.4 4区 物理与天体物理 Q4 PHYSICS, ATOMIC, MOLECULAR & CHEMICAL
Gábor Ecseri , Irén Simkó , Tibor Furtenbacher , Balázs Rácsai , Luciano Fusina , Gianfranco Di Lonardo , Kirk A. Peterson , Attila G. Császár
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引用次数: 0

摘要

该研究首先采用Marvel(测量的主动旋转振动能级)程序,详细分析了次氯酸异拓扑H16O37Cl测量的所有高分辨率粗纱跃迁。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。本文首次介绍了原始论文中未明确发表的旧(1994、1996和2000)来源的实验跃迁数据;新报告的跃迁代表分配给H16O37Cl的所有跃迁的大约三分之一。然后发表在《分子光谱杂志》上的对H16O35Cl的跃迁和水平的微小更新。384(2022)111561。利用有效哈密顿量(EH)和第一性原理变分核运动计算结果,实现了H16O35Cl和H16O37Cl跃迁和经验回旋能的适当标记和内部一致性。基于经验和EH振荡能级和第一性原理强度,迭代更新的线列表用于为两种同位素在2μ2带(2300–2800 cm−1)中分配大量新跃迁。最后,对于H16O35Cl/H16O37Cl,从所考虑的总共20 349/10 266个实验测量跃迁中,可以验证20 119/10 124,从而可以推导出具有明确不确定性的5760/3933个经验旋转能级。给出了对应于2μ2态的有效哈密顿量的改进参数。还提供了与标准光谱逐行数据库HITRAN中的数据的比较。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Joint survey of the experimental high-resolution spectra of H16O37Cl and H16O35Cl with a reanalysis of the 2ν2 band

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.

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来源期刊
CiteScore
2.70
自引率
21.40%
发文量
94
审稿时长
29 days
期刊介绍: The Journal of Molecular Spectroscopy presents experimental and theoretical articles on all subjects relevant to molecular spectroscopy and its modern applications. An international medium for the publication of some of the most significant research in the field, the Journal of Molecular Spectroscopy is an invaluable resource for astrophysicists, chemists, physicists, engineers, and others involved in molecular spectroscopy research and practice.
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