Żółtowski Michał, Loreau Jérôme, Lique François
LOMC - UMR 6294, CNRS-Université du Havre, 25 rue Philippe Lebon, BP 1123, F-76063 Le Havre, France.
Univ Rennes, CNRS, IPR (Institut de Physique de Rennes) - UMR 6251, F-35000 Rennes, France.
Phys Chem Chem Phys. 2022 May 18;24(19):11910-11918. doi: 10.1039/d2cp01065h.
An accurate determination of the physical conditions in astrophysical environments relies on the modeling of molecular spectra. In such environments, densities can be so low ( ≪ 10 cm) that local thermodynamical equilibrium conditions cannot be maintained. Hence, radiative and collisional properties of molecules are needed to correctly model molecular spectra. For comets at large heliocentric distances, the production of carbon monoxide (CO) gas is found to be larger than the production of water, so that molecular excitation will be induced by collisions with CO molecules. This paper presents new scattering calculations for the collisional energy transfer in CO-CO collisions. Using the quantum coupled states approach, cross sections and rate coefficients are provided between the first 37 rotational states of the CO-CO system. Cross sections were calculated for energies up to 800 cm, and excitation rate coefficients were derived for temperatures up to 100 K. In comparison with data available in the literature, significant differences were found, especially for the dominant transitions. Due to the high cost of the calculations, we also investigated the possibility of using an alternative statistical approach to extend our calculations both in terms of rotational states and temperatures considered. The use of these new collisional data should help in accurately deriving the physical conditions in CO-dominated comets.
天体物理环境中物理条件的精确确定依赖于分子光谱的建模。在这样的环境中,密度可能非常低(≪10厘米),以至于无法维持局部热力学平衡条件。因此,需要分子的辐射和碰撞特性来正确模拟分子光谱。对于日心距离较大的彗星,发现一氧化碳(CO)气体的产生量大于水的产生量,从而分子激发将由与CO分子的碰撞引起。本文给出了CO-CO碰撞中碰撞能量转移的新散射计算。使用量子耦合态方法,给出了CO-CO系统前37个转动能级之间的截面和速率系数。计算了能量高达800厘米时的截面,并推导了温度高达100K时的激发速率系数。与文献中的现有数据相比,发现了显著差异,特别是对于主导跃迁。由于计算成本高昂,我们还研究了使用替代统计方法在考虑的转动能级和温度方面扩展计算的可能性。这些新的碰撞数据的使用应有助于准确推导以CO为主的彗星中的物理条件。