Jóźwiak Hubert, Thibault Franck, Cybulski Hubert, Wcisło Piotr
Institute of Physics, Faculty of Physics, Astronomy and Informatics, Nicolaus Copernicus University in Toruń, Grudziadzka 5, 87-100 Toruń, Poland.
Univ. Rennes, CNRS, IPR (Institut de Physique de Rennes)-UMR 6251, Rennes F-35000, France.
J Chem Phys. 2021 Feb 7;154(5):054314. doi: 10.1063/5.0040438.
We report fully quantum calculations of the collisional perturbation of a molecular line for a system that is relevant for Earth's atmosphere. We consider the N-perturbed pure rotational R(0) line in CO. The results agree well with the available experimental data. This work constitutes a significant step toward populating the spectroscopic databases with ab initio collisional line-shape parameters for atmosphere-relevant systems. The calculations were performed using three different recently reported potential energy surfaces (PESs). We conclude that all three PESs lead to practically the same values of the pressure broadening coefficients.
我们报告了对与地球大气相关的一个系统中分子谱线碰撞微扰的全量子计算。我们考虑了CO中N-微扰的纯转动R(0)谱线。结果与现有的实验数据吻合良好。这项工作朝着用与大气相关系统的从头算碰撞线形参数填充光谱数据库迈出了重要一步。计算是使用最近报道的三种不同势能面（PESs）进行的。我们得出结论，所有这三种PESs都导致压力展宽系数的实际值相同。
