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

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dc.contributor.authorFrankcombe, Terry
dc.contributor.authorMcNeil, Steven
dc.contributor.authorNyman, Gunnar
dc.date.accessioned2015-12-10T23:04:06Z
dc.date.issued2011
dc.date.updated2016-02-24T10:44:43Z
dc.description.abstractA 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
dc.identifier.issn0009-2614
dc.identifier.urihttp://hdl.handle.net/1885/62226
dc.publisherElsevier
dc.sourceChemical Physics Letters
dc.subjectKeywords: Classical trajectories; Functional forms; Global potential energy surfaces; Low temperatures; Thermal rate constant; Potential energy surfaces; Quantum chemistry; Rate constants; Vehicular tunnels; Potential energy
dc.titleN + CN → C + N 2 : A global potential energy surface, entrance channel recrossing and the applicability of capture theory
dc.typeJournal article
local.bibliographicCitation.issue1-3
local.bibliographicCitation.lastpage43
local.bibliographicCitation.startpage40
local.contributor.affiliationFrankcombe, Terry, College of Physical and Mathematical Sciences, ANU
local.contributor.affiliationMcNeil, Steven, College of Physical and Mathematical Sciences, ANU
local.contributor.affiliationNyman, Gunnar, Goteborg University
local.contributor.authoruidFrankcombe, Terry, u3603293
local.contributor.authoruidMcNeil, Steven, u4534830
local.description.embargo2037-12-31
local.description.notesImported from ARIES
local.identifier.absfor030703 - Reaction Kinetics and Dynamics
local.identifier.absseo970103 - Expanding Knowledge in the Chemical Sciences
local.identifier.ariespublicationU4217927xPUB678
local.identifier.citationvolume514
local.identifier.doi10.1016/j.cplett.2011.08.047
local.identifier.scopusID2-s2.0-80052950782
local.identifier.thomsonID000295537500008
local.type.statusPublished Version

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