Furtenbacher Tibor, Tóbiás Roland, Tennyson Jonathan, Gamache Robert R, Császár Attila G
HUN-REN-ELTE Complex Chemical Systems Research Group, P.O. Box 32, H-1518, Budapest 112, Hungary.
Institute of Chemistry, ELTE Eötvös Loránd University, H-1117 Budapest, Pázmány Péter sétány 1/A, Hungary.
Sci Data. 2024 Sep 28;11(1):1058. doi: 10.1038/s41597-024-03847-3.
The rovibrational spectrum of the water molecule is the crown jewel of high-resolution molecular spectroscopy. While its significance in numerous scientific and engineering applications and the challenges behind its interpretation have been well known, the extensive experimental analysis performed for this molecule, from the microwave to the ultraviolet, is admirable. To determine empirical energy levels for , this study utilizes an improved version of the MARVEL (Measured Active Rotational-Vibrational Energy Levels) scheme, which now takes into account multiplet constraints and first-principles energy-level splittings. This analysis delivers 19027 empirical energy values, with individual uncertainties and confidence intervals, utilizing 309 290 transition wavenumbers collected from 189 (mostly experimental) data sources. Relying on these empirical, as well as some computed, energies and first-principles intensities, an extensive composite line list, named CW2024, has been assembled. The CW2024 dataset is compared to lines in the canonical HITRAN 2020 spectroscopic database, providing guidance for future experimental investigations.
水分子的转动-振动光谱是高分辨率分子光谱学的瑰宝。尽管其在众多科学和工程应用中的重要性以及解读背后的挑战已广为人知，但对该分子从微波到紫外波段进行的广泛实验分析令人钦佩。为了确定水分子的经验能级，本研究采用了MARVEL（实测转动-振动能级）方案的改进版本，该版本现在考虑了多重态约束和第一性原理能级分裂。此分析利用从189个（大多为实验性）数据源收集的309290个跃迁波数，给出了19027个具有个体不确定性和置信区间的经验能量值。依靠这些经验能量以及一些计算得到的能量和第一性原理强度，已汇编了一个名为CW2024的广泛复合谱线表。将CW2024数据集与标准的HITRAN 2020光谱数据库中的谱线进行了比较，为未来的实验研究提供了指导。
