Titan, the largest moon of Saturn, is relevant in our Solar System because of its planet-like atmosphere. The observations done by the Cassini Spacecraft Mission confirms the presence of hydrocarbons, nitriles and hydroxide species generating attention on further studies. The chemical composition of it atmosphere have been one of major interest for astrochemistry and planetary science communities. Unfortunately, many of the chemical reaction pathways, reaction rates, and molecular dynamics are unknown limiting the modeling of photochemical processes and calculation of branching ratios of particular gas-phase reactions occurring in this extraterrestrial atmosphere. Our laboratory team has been working on performing ab initio calculations of kinetics and mechanistic aspects of reactions involving chemical species detected by infrared instrumentation onboard in Cassini. Here, we focus on exploring energy profiles, dynamical behavior and determination of rates constants expressions for two reactions, Methylidyne radical (CH) in its ground state with Acetylene (C2H2) and Hydrogen free radical with Allene (CH2CCH2).

Ab initio molecular dynamics simulations, reaction energy profiles and reaction rates constants expressions relevant to Titan's atmosphere: CH + C2H2 and H + CH2CCH2

253rd National Meeting (2017)

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