OCO高分辨率转动-振动光谱的MARVEL分析

MARVEL Analysis of High-Resolution Rovibrational Spectra of OCO.

作者信息

Azzam Ala'a A A, Tennyson Jonathan, Yurchenko Sergei N, Furtenbacher Tibor, Császár Attila G

机构信息

Department of Physics, The University of Jordan, Amman, Jordan.

Department of Physics and Astronomy, University College London, London, UK.

出版信息

J Comput Chem. 2025 Jan 5;46(1):e27541. doi: 10.1002/jcc.27541.

DOI:10.1002/jcc.27541

PMID:39699052

原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC11656679/

Abstract

A large set of validated experimental transitions and empirical rovibrational energy levels are reported for the fifth most abundant carbon dioxide isotopologue, OCO (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. 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.

摘要

报道了第五丰富的二氧化碳同位素分子OCO（简记为638）的大量经过验证的实验跃迁和经验振转能级。跃迁的验证和经验能级的确定基于一个经过汇编和仔细核对的数据集，该数据集从35个文献来源收集，在578 - 9318 cm波数范围内包含12348/7432条测量/唯一谱线。基于光谱网络理论构建的MARVEL（测量的活性转动 - 振动能级）协议不仅验证了绝大多数测量跃迁，还产生了3975个经验振转能级，其不确定度估计符合跃迁的实验不确定度。