Collisional Excitation of CF+ by H2: Potential Energy Surface and Rotational Cross Sections

被引:26
|
作者
Desrousseaux, Benjamin [1 ]
Quintas-Sanchez, Ernesto [2 ]
Dawes, Richard [2 ]
Lique, Francois [1 ]
机构
[1] Univ Havre, LOMC, UMR 6294, CNRS, 25 Rue Philippe Lebon,BP 1123, F-76063 Le Havre, France
[2] Missouri Univ Sci & Technol, Dept Chem, Rolla, MO 65409 USA
来源
JOURNAL OF PHYSICAL CHEMISTRY A | 2019年 / 123卷 / 45期
基金
美国国家科学基金会;
关键词
INTERSTELLAR; CHEMISTRY;
D O I
10.1021/acs.jpca.9b05538
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
The CF+ molecule is considered one of the key species for the study of fluorine chemistry in the interstellar medium (ISM). Its recent detection, as well as its potential use as a tracer for atomic fluorine in the ISM, has increased the interest in the study of the physical and chemical properties of this cation. Accurate determination of the CF+ abundance in the ISM requires detailed modeling of its excitation from both radiation and collisions with the most dominant species, which are usually atomic and molecular hydrogen. Here, we report a new highly accurate potential energy surface (PES) describing the interaction between CF+ and the H-2 molecule. Exact quantum time-independent calculations of the rotational excitation cross sections for collisions of CF+ with both para- and ortho-H-2 are reported. Results obtained for collisions with para-H-2 are compared to previous calculations performed using an approximate PES averaged over H-2 rotation. Excitation data for collisions with ortho-H-2 are provided for the first time.
引用
收藏
页码:9637 / 9643
页数:7
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