On the Formation of Interstellar CH- Anions: Exploring Mechanism and Rates for CH2 Reacting with H-

被引:6
|
作者
Yurtsever, E. [2 ]
Satta, M. [3 ,4 ]
Wester, R. [1 ]
Gianturco, F. A. [1 ]
机构
[1] Leopold Franzens Univ, Inst Ionen Phys & Angew Phys, A-6020 Innsbruck, Austria
[2] Koc Univ, Dept Chem, TR-34450 Istanbul, Turkey
[3] Univ Rome Sapienza, CNR ISMN, I-00185 Rome, Italy
[4] Univ Rome Sapienza, Dept Chem, I-00185 Rome, Italy
来源
JOURNAL OF PHYSICAL CHEMISTRY A | 2020年 / 124卷 / 25期
基金
奥地利科学基金会;
关键词
REACTION COORDINATE; CHEMISTRY; SPECTROSCOPY; MOLECULES; CLOUDS; C6H;
D O I
10.1021/acs.jpca.0c02412
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
We present accurate ab initio calculations on the structural properties of a gas-phase reaction of possible interest for Saturn's outer atmosphere chemistry, in which the CH2 molecule has been detected. In the present study, that molecule is made to react with the H- anion to form the CH- species, one considered as a possible intermediate in ionic processes networks. The results indicate that this reaction is markedly exothermic and proceeds with the formation of an intermediate, which occurs via only a shallow barrier below the reagents and progresses directly to the product region. The corresponding rate coefficients of reactions are also computed by making use of the variational transition state theory modeling and found to efficiently lead to the formation of the final anion even at the lower temperatures of interstellar medium conditions.
引用
收藏
页码:5098 / 5108
页数:11
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