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

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, o...

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Bibliographic Details
Published in:The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2020-06, Vol.124 (25), p.5098-5108
Main Authors: Yurtsever, E, Satta, M, Wester, R, Gianturco, F. A
Format: Article
Language:English
Subjects:
A: Kinetics, Dynamics, Photochemistry, and Excited States
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Summary: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.
ISSN:1089-5639
1520-5215
DOI:10.1021/acs.jpca.0c02412