马维尔对16O12C18O高分辨率振动频谱进行了分析
Dunia Alatoom1,2,3, Mohammad Taha I Ibrahim1,2, Tibor Furtenbacher4
1AstroJo Institute, Amman, Jordan.
Journal of computational chemistry
|July 12, 2024
概括
本研究介绍了二氧化碳同位素16O12C18O的实证振动能量水平,使用测量活性旋转振动能量水平 (MARVEL) 协议和广泛的文献数据.
科学领域:
- 分子光谱学 分子光谱学
- 计算化学计算化学
- 天体物理化学 天体物理化学
背景情况:
- 二氧化碳同位素学对大气和天体物理学研究至关重要.
- 准确的光谱数据对于识别和量化这些分子至关重要.
- 以前的数据集可能包含需要验证的不一致性.
研究的目的:
- 为了确定16O12C18O同位素的精确的经验波动能量水平.
- 从各种文献来源编译和验证实验光谱过渡.
- 为了识别和纠正现有光谱数据中的错误.
主要方法:
- 使用了测量活动旋转振动能量水平 (MARVEL) 协议.
- 从52个文献来源编制和批判性评估了19438个实验性波动过渡.
- 应用光谱网络理论来验证过渡和推导能量水平.
主要成果:
- 为16O12C18O.生成了8786个经验性反振动能量水平的数据集.
- 基于实验过渡数据的每个能级的估计不确定性.
- 识别并纠正错误的分配,排版错误和文献数据中的错误识别.
结论:
- 马尔维尔协议成功验证了大多数实验过渡.
- 生成的经验能量水平为16O12C18O提供了可靠的光谱资源.
- 与现有行列表 (CDSD-2019,Ames-2021) 的比较显示出良好的协议,特别是与CDSD-2019,突出了需要改进的领域.
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