高温线路清单NO2用于生成分子光谱和吸收/发射截面
Ximing Li1, Tianrui Bai2, Linhua Liu3
1School of Aero Engine, Zhengzhou University of Aeronautics, Zhengzhou, Henan 450015, China.
The journal of physical chemistry. A
|December 25, 2025
概括
研究人员为离子 (NO2+) 创建了第一个全面的分子系列表. 这些数据对于大气光谱表征和辐射转移计算至关重要.
科学领域:
- 大气化学 大气化学
- 量子化学 是一个量子化学.
- 频谱学是一种光谱学.
背景情况:
- 离子 (NO2+) 的分子线列表对于大气研究至关重要.
- 精确的光谱表征和辐射转移计算取决于全面的分子数据.
研究的目的:
- 为基态NO2+生成第一个广泛的分子系列表.
- 为大气光谱分析和辐射转移建模提供必要的数据.
主要方法:
- 采用了第一原理方法,包括用核心价值电子相关性和标量相对论效应进行合集群计算.
- 使用8991个ab initio点构建了分析潜能和二极矩表面.
- 利用TROVE程序进行变量核运动计算,以确定ro-振动能量水平和爱因斯坦A系数.
主要成果:
- 为NO2+生成了一个全面的行列表,涵盖了近2510万个过渡.
- 计算了超过736000个能量水平,旋转激发高达200.
- 该行列表涵盖0-9000厘米-1的波数,适用于高达3000K的温度.
结论:
- 提出的NO2+行列表是迄今为止最完整的.
- 这些数据在大气科学中显著推进了光谱表征和辐射转移计算.
- 综合数据集支持详细的大气建模和分析.
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