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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >NCCN and NCCCCN Formation in Titan's Atmosphere: 1. Competing Reactions of Precursor HCCN (~3A') with H (~2S) and CH_3 (~2A')
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NCCN and NCCCCN Formation in Titan's Atmosphere: 1. Competing Reactions of Precursor HCCN (~3A') with H (~2S) and CH_3 (~2A')

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Quantum chemical calculations, at the CCSD(T)/aug-cc-PVTZ//B3-LYP/6-311G~(**) level of theory, have been used to characterize stationary points on the C_2H_2N and C_3H_4N potential energy surfaces. Reactions which occur on these surfaces include the processes H (~2S) + HCCN (~3A") and CH~3 (~2A') + HCCN (~3A"), which are previously unconsidered but very important potential loss processes for the proposed key intermediate, HCCN (~3A"), implicated in the formation of NCCN and NCCCCN within the upper atmosphere of the Saturnian satellite Titan. We find that both H (~2S) + HCCN (~3A") and CH_3 (~2A') + HCCN (~3A") have exothermic product channels lacking positive activation energy barriers, and thus should occur with high efficiency at the low temperatures (～200 K) characteristic of Titan's atmosphere. We suggest that the occurrence of these competing reactions poses severe problems for the viability of existing mechanisms of Titanian NCCN and NCCCCN formation.

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