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NCCN and NCCCCN Formation in Titans Atmosphere: 2. HNC as a viable Precursor

Petrie, Simon; Osamura, Yoshihiro

Description

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]

CollectionsANU Research Publications
Date published: 2004
Type: Journal article
URI: http://hdl.handle.net/1885/87196
Source: Journal of Physical Chemistry A
DOI: 10.1021/jp0378182

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