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
Journal Title
Journal ISSN
Volume Title
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
Description
Keywords
Keywords: Classical trajectories; Functional forms; Global potential energy surfaces; Low temperatures; Thermal rate constant; Potential energy surfaces; Quantum chemistry; Rate constants; Vehicular tunnels; Potential energy
Citation
Collections
Source
Chemical Physics Letters
Type
Journal article
Book Title
Entity type
Access Statement
License Rights
Restricted until
2037-12-31