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NCCN and NCCCCN Formation in Titans Atmosphere: 1. Competing Reactions of Precursor HCCN ( 3 A) with H ( 2 S) and CH 3 ( 2 A)

Osamura, Yoshihiro; Petrie, Simon

Description

Quantum chemical calculations, at the CCSD(T)/aug-cc-PVTZ//B3-LYP/6-311G** level of theory, have been used to characterize stationary points on the C2 H2N and C3H4N potential energy surfaces. Reactions which occur on these surfaces include the processes H (2S) + HCCN (3A″) and CH3 ( 2A″) + HCCN (3A″), which are previously unconsidered but very important potential loss processes for the proposed key intermediate, HCCN (3A″), implicated in the formation of NCCN and NCCCCN within the upper...[Show more]

CollectionsANU Research Publications
Date published: 2004
Type: Journal article
URI: http://hdl.handle.net/1885/78009
Source: Journal of Physical Chemistry A
DOI: 10.1021/jp037817+

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