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

被引:29
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
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
相关论文
共 34 条
[1]   Induced rotational excitation of the fluoromethylidynium 12CF+ and 13CF+ through collision with helium [J].
Ajili, Y. ;
Hammami, K. .
ASTRONOMY & ASTROPHYSICS, 2013, 556
[2]   A STABLE LINEAR REFERENCE POTENTIAL ALGORITHM FOR SOLUTION OF THE QUANTUM CLOSE-COUPLED EQUATIONS IN MOLECULAR-SCATTERING THEORY [J].
ALEXANDER, MH ;
MANOLOPOULOS, DE .
JOURNAL OF CHEMICAL PHYSICS, 1987, 86 (04) :2044-2050
[3]   Rotational spectra of CF+ and 13CF+: accurate rest frequencies and spectroscopic parameters [J].
Cazzoli, G. ;
Cludi, L. ;
Puzzarini, C. ;
Gauss, J. .
ASTRONOMY & ASTROPHYSICS, 2010, 509
[4]   Hyperfine excitation of SH+ in collisions with para- and ortho-H2 [J].
Dagdigian, Paul J. .
MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY, 2019, 487 (03) :3427-3431
[5]   Calculation of the Rate of the C+ + HF → CF+ + H Reaction: Implications for Fluorine Chemistry in the Interstellar Medium [J].
Dagdigian, Paul J. ;
Klos, Jacek ;
Wolfire, Mark ;
Neufeld, David A. .
ASTROPHYSICAL JOURNAL, 2019, 872 (02)
[6]   Interaction of the SH+ ion with molecular hydrogen: Ab initio potential energy surface and scattering calculations [J].
Dagdigian, Paul J. .
JOURNAL OF CHEMICAL PHYSICS, 2019, 150 (08)
[7]  
Dawes R., 2018, REV COMPUTATIONAL CH, V31
[8]  
Dawes R., 2010, J CHEM PHYS, V133
[9]   CO Dimer: New Potential Energy Surface and Rovibrational Calculations [J].
Dawes, Richard ;
Wang, Xiao-Gang ;
Carrington, Tucker, Jr. .
JOURNAL OF PHYSICAL CHEMISTRY A, 2013, 117 (32) :7612-7630
[10]   Rotational relaxation of CF+(X1 Σ) in collision with He(1S) [J].
Denis-Alpizar, O. ;
Inostroza, N. ;
Palacio, J. C. Castro .
MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY, 2018, 473 (02) :1438-1443