The 2ν3/ν2/ν5/ν3 + ν6 band system of CH3Br revisited: Anharmonic and Coriolis interactions in a four-level system near 1400 cm−1

IF 1.4 4区 物理与天体物理 Q4 PHYSICS, ATOMIC, MOLECULAR & CHEMICAL Journal of Molecular Spectroscopy Pub Date : 2023-05-01 DOI:10.1016/j.jms.2023.111795
Adina Ceausu–Velcescu , Wilfried Tchana Betnga , Fridolin Kwabia Tchana , Laurent Manceron , Xavier Landsheere
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Abstract

The infrared spectrum of gaseous methyl bromide (CH3Br) in natural abundance has been analyzed with high resolution, between 1150 and 1700 cm−1. In this spectral region, two fundamental bands, ν2 (A1) and ν5 (E), an overtone 2ν3 (A1) and a combination band ν3 + ν6 (E) occur. The novelty of the present study consists in considering, besides the strong Coriolis and α-interactions coupling the v2 = 1 and v5 = 1 levels, a large variety of anharmonic and rovibrational interactions involving also the v3 = 2 and v3 = v6 = 1 levels. For this latter level, the data set belonging to the ν3 + ν6 combination band has been extended with respect to previous work of Ouahman et al. [Spectrochim. Acta 45A (1989) 175–179], to about thousand assigned transitions with -6K·ΔK+16. Thanks to the completeness of the theoretical model, the global standard deviation of the reproduction of the experimental wavenumbers in the ν25 system was greatly improved with respect to the previous high-resolution study of Kwabia Tchana et al. [J. Mol. Spectrosc. 228 (2004) 441–452]. For this Coriolis-interacting band system, two different reduction schemes, according to the theory of Stříteská et al. [J. Mol. Spectrosc. 256 (2009) 135–140], were applied and were proved to be equally successful.

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重新考察了CH3Br的2ν3/ν2/ν5/ν3+ν6波段体系:1400 cm-1附近四能级体系中的非调和和科里奥利相互作用
对天然丰度气态甲基溴(CH3Br)在1150 ~ 1700 cm−1之间的红外光谱进行了高分辨率分析。在这个光谱区域,有两个基本波段ν2 (A1)和ν5 (E),一个泛音ν2 (A1)和一个组合波段ν3 + ν6 (E)。本研究的新颖之处在于,除了考虑v2 = 1和v5 = 1能级的强科里奥利相互作用和α-相互作用外,还考虑了v3 = 2和v3 = v6 = 1能级的多种非调和和旋转相互作用。对于后一级,属于ν3 + ν6组合波段的数据集在Ouahman et al. Spectrochim之前的工作基础上进行了扩展。Acta 45A(1989) 175-179],到-6≤K·ΔK≤+16的约千个分配跃迁。由于理论模型的完备性,ν2/ν5系统实验波数再现的全局标准差相对于Kwabia Tchana等先前的高分辨率研究有了很大的提高。光谱学通报,2004(4):441-452。对于这个科里奥利相互作用带体系,根据Stříteská等人的理论,有两种不同的约简方案。Mol. Spectrosc. 256(2009) 135-140],并被证明同样成功。
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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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