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Water vapor absorption spectroscopy and validation tests of databases in the far-infrared (50–720 cm-1). Part 1: Natural water
Journal of Quantitative Spectroscopy and Radiative Transfer ( IF 2.3 ) Pub Date : 2022-07-20 , DOI: 10.1016/j.jqsrt.2022.108326
M. Toureille , A.O. Koroleva , S.N. Mikhailenko , O. Pirali , A. Campargue

The rotational spectrum of water vapor in natural isotopic abundance has been recorded by high resolution (≈ 0.001 cm-1) Fourier transform spectroscopy at the AILES beam line of the SOLEIL synchrotron. The room temperature absorption spectrum has been recorded between 50 and 720 cm-1 using five pressure values up to 7 mbar and an absorption pathlength of 151.75 m. Line parameters were retrieved for the five recorded spectra and then combined in a global list of 2867 water lines with line intensity ranging between a few 10–26 and 10–19 cm/molecule. 454 of the measured lines are newly observed by absorption spectroscopy. The spectral calibration based on a statistical matching with about 700 accurate reference line positions allows for line center determinations with an accuracy of 5 × 10–5 cm-1 for well isolated lines of intermediate intensity.

The large spectral coverage, the achieved position accuracy and sensitivity of the constructed line list make it valuable for validation tests of the current spectroscopic databases. Six water isotopologues (H218O, H216O, H217O, HD18O, HD16O, and HD17O) were found to contribute to the spectrum. The line position comparison to the recent HITRAN2020 spectroscopic database and to the W2020 line lists of H216O, H217O and H218O, [Furtenbacher et al. J. Phys. Chem. Ref. Data 49 (2020) 043103; https://doi.org/10.1063/5.0030680] shows an overall very good agreement. Nevertheless, a number of significant deviations are observed. Part of them has an amplitude largely exceeding the W2020 claimed error bars. On the basis of the experimental data at disposal for the main isotopologue (1310 transitions), the best agreement is achieved with the positions calculated using the effective Bending–Rotation Hamiltonian [Coudert et al. J Mol Spectrosc 2014;303:36–41. https://doi.org/10.1016/j.jms.2014.07.003].



中文翻译:

远红外(50-720 cm-1)水汽吸收光谱及数据库验证测试。第 1 部分:天然水

在 SOLEIL 同步加速器的 AILES 束线上,通过高分辨率(≈ 0.001 cm -1 )傅里叶变换光谱记录了天然同位素丰度中水蒸气的旋转光谱。使用高达 7 mbar 的五个压力值和 151.75 m 的吸收路径长度,在 50 和 720 cm -1之间记录了室温吸收光谱。检索了五个记录光谱的线参数,然后将其组合到 2867 条水线的全球列表中,线强度范围在10-2610-19之间 厘米/分子。通过吸收光谱新观察到454条测量线。基于与大约 700 个准确参考线位置的统计匹配的光谱校准允许以 5 × 10 –5  cm -1的精度确定线中心,以用于中等强度的良好隔离线。

大的光谱覆盖范围、所实现的位置精度和构建的线表的灵敏度使其对当前光谱数据库的验证测试很有价值。发现六种水同位素(H 2 18 O、H 2 16 O、H 2 17 O、HD 18 O、HD 16 O 和 HD 17 O)对光谱有贡献。与最近的 HITRAN2020 光谱数据库和 H 2 16 O、H 2 17 O 和 H 2 18的 W2020 线列表的线位置比较O,[Furtenbacher 等人。J.物理。化学。参考。资料49(2020)043103;https://doi.org/10.1063/5.0030680] 显示出总体上非常好的协议。然而,观察到一些显着的偏差。其中一部分的幅度大大超过了 W2020 声称的误差线。根据主要同位素体(1310 个跃迁)的实验数据,与使用有效弯曲-旋转哈密顿量计算的位置实现了最佳一致性 [Coudert 等人。J Mol Spectrosc 2014;303:36-41。https://doi.org/10.1016/j.jms.2014.07.003]。

更新日期:2022-07-20
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