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A time-dependent quantum dynamical study of the C + ( 2 P) + H 2 (D 2 ,HD) → CH + (CD + ) + H(D) reaction

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Abstract We present time-dependent quantum wave packet calculations for the C + ( 2 P) + H 2 (D 2 ,HD) → CH + (CD + ) + H(D) reactions on the ground 1 2 A… Click to show full abstract

Abstract We present time-dependent quantum wave packet calculations for the C + ( 2 P) + H 2 (D 2 ,HD) → CH + (CD + ) + H(D) reactions on the ground 1 2 A ′ potential energy surface developed by Li et al. (2015). The reaction probabilities, the integral cross sections and the thermal rate constants were obtained. The calculated thresholds of title reactions agree well with the thermochemical endothermicities. Moreover, the calculated thermal rate constant of C +  + H 2 reaction agrees well with experimental data, however, smaller than the experimental data for the C +  + HD and C +  + D 2 reactions.

Keywords: dynamical study; time dependent; reaction; dependent quantum; quantum dynamical

Journal Title: Chemical Physics Letters
Year Published: 2017

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