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

Cultural advice

The Australian National University acknowledges, celebrates and pays our respects to the Ngunnawal and Ngambri people of the Canberra region and to all First Nations Australians on whose traditional lands we meet and work, and whose cultures are among the oldest continuing cultures in human history.

Aboriginal and Torres Strait Islander peoples are advised that ANU Library collections may include images, names, voices, and other representations of deceased persons.

Material in the collection may contain terms, language or views that reflect the period in which the item was created and may be considered inappropriate today.

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

Date

2011

Authors

Frankcombe, Terry

McNeil, Steven

Nyman, Gunnar

Publisher

Elsevier

Abstract

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