Abstract:The hydrogen abstraction reaction of the cyano radical with molecules of ethane presents interest in the chemistry from ultra-cold to combustion environments, especially with regard to HCN(v) product vibrational distribution. In order to understand its dynamics a new analytical full-dimensional potential energy surface was developed, named PES-2023. It uses a combination of valence bond and mechanic molecular terms as functional form, fitted to high-level ab initio calculations at the explicitly correlated CCS… Show more
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