Computational Study of the Reactions of Interstellar Molecules: CH2 Reacting with HCNO and HNCO
Hongchen Ji,
Anita Rágyanszki,
Rene A. Fournier
Abstract:Association reactions among small molecules known to exist in the interstellar medium are interesting for theories on the origins of life. A screening of thousands of reactions, using machine learning estimates of energy barriers, identified the reaction of CH2 with HCNO and HNCO as particularly interesting. We report reaction mechanisms, including energies of transition states and products, computed with density functional theory and coupled cluster theory. The lowest energy pathway on the triplet ground stat… Show more
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