Petrie, Simon; Osamura, Yoshihiro
Quantum chemical calculations, at the CCSD(T)/aug-cc-pVXZ//B3-LYP/6-311G ** (X = D, T) levels of theory, have been used to characterize stationary points on the C2HN2 and C4HN 2 potential energy surfaces. The calculations permit evaluation of the reactions of CN (X 2Σ+) and C3N (X 2Σ+) with the isomers HNC and HCN, which have been proposed as possible sources of the dicyanopolyynes NCCN and NCCCCN within Titan's upper atmosphere. In keeping with previous studies, we find that the reaction of CN...[Show more]
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