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MARVEL Analysis of High‐Resolution Rovibrational Spectra of 16O13C18O
Journal of Computational Chemistry ( IF 3.4 ) Pub Date : 2024-12-19 , DOI: 10.1002/jcc.27541
Ala'a A. A. Azzam, Jonathan Tennyson, Sergei N. Yurchenko, Tibor Furtenbacher, Attila G. Császár

A large set of validated experimental transitions and empirical rovibrational energy levels are reported for the fifth most abundant carbon dioxide isotopologue, 16O13C18O (in a shorthand notation, 638). Validation of the transitions and determination of the empirical energy levels are based on a compiled and carefully checked dataset, collected from 35 literature sources, containing 12 348/7432 measured/unique lines in the wavenumber range of 578–9318 cm−1. The MARVEL (Measured Active Rotational‐Vibrational Energy Levels) protocol, built upon the theory of spectroscopic networks, not only validates the vast majority of the measured transitions, but also yields 3975 empirical rovibrational energy levels, with uncertainty estimates compliant with the experimental uncertainties of the transitions.

中文翻译:


16O13C18O 高分辨率振动光谱的 MARVEL 分析



报告了大量经过验证的实验跃迁和经验振动能级,用于第五丰富的二氧化碳同位素 16 O 13 C 18 O(以速记符号,638)。跃迁的验证和经验能级的确定基于从 35 个文献来源收集的编译和仔细检查的数据集,其中包含 12 348/7432 条波数范围内 578-9318 厘米 −1 的测量/独特线。MARVEL(测量的主动旋转振动能级)协议建立在光谱网络理论之上,不仅验证了绝大多数测量的跃迁,还产生了 3975 个经验振动能级,其不确定性估计符合跃迁的实验不确定性。
更新日期:2024-12-19
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