NCCN and NCCCCN Formation in Titan's Atmosphere: 1. Competing Reactions of Precursor HCCN (3A″) with H (2S) and CH3 (2A′)

Yoshihiro Osamura*, Simon Petrie

*Corresponding author for this work

    Research output: Contribution to journalArticlepeer-review

    27 Citations (Scopus)

    Abstract

    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 C2 H2N and C3H4N potential energy surfaces. Reactions which occur on these surfaces include the processes H (2S) + HCCN (3A″) and CH3 ( 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 CH3 (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.

    Original languageEnglish
    Pages (from-to)3615-3622
    Number of pages8
    JournalJournal of Physical Chemistry A
    Volume108
    Issue number16
    DOIs
    Publication statusPublished - 22 Apr 2004

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