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N + CN → C + N 2 : A global potential energy surface, entrance channel recrossing and the applicability of capture theory

Frankcombe, Terry; McNeil, Steven; Nyman, Gunnar

Description

A global potential energy surface for the CN2 system has been developed with the aim of studying the N+CN→C+N2 reaction at low temperatures. A three-dimensional analytic functional form has been fit to CASPT3/cc-pVQZ energies. Classical trajectory simul

CollectionsANU Research Publications
Date published: 2011
Type: Journal article
URI: http://hdl.handle.net/1885/62226
Source: Chemical Physics Letters
DOI: 10.1016/j.cplett.2011.08.047

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