HD-H+ collisions: statistical and quantum state-to-state studies

被引:7
作者
Desrousseaux, Benjamin [1 ]
Konings, Maarten [2 ]
Loreau, Jerome [2 ]
Lique, Francois [1 ]
机构
[1] Univ Rennes, IPR Inst Phys Rennes UMR 6251, CNRS, F-35000 Rennes, France
[2] Katholieke Univ Leuven, Dept Chem, Celestijnenlaan 200F, B-3001 Leuven, Belgium
基金
欧洲研究理事会;
关键词
ADIABATIC CHANNEL MODEL; DEUTERIUM FRACTIONATION; UNIMOLECULAR PROCESSES; CHEMISTRY; ATOM; EXCITATION; SCATTERING; DYNAMICS;
D O I
10.1039/d1cp02564c
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
In the early Universe, the cooling mechanisms of the gas significantly rely on the HD abundance and excitation conditions. A proper modeling of its formation and destruction paths as well as its excitation by both radiative and collisional processes is then required to accurately describe the cooling mechanisms of the pristine gas. In such media, ion-molecule reactions are dominant. Their theoretical study is challenging and state-of-the-art quantum time-independent methods are computationally limited to collisions involving light molecules. Here, we report a state-to-state scattering study of the HD-H+ collisional system using two different methods: an exact quantum time-independent approach and a recently developed fast and efficient statistical method. Reactive and inelastic rate coefficients were obtained for temperatures up to 300 K. The statistical method is able to reproduce exact calculations with an accuracy reaching the astrophysical needs while drastically reducing the computational resources requirements. Such results suggest that this new statistical method should be considered to provide the astrophysical community collisional data for which quantum calculations are impossible.
引用
收藏
页码:19202 / 19208
页数:7
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