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Reaction dynamics of H 3 + + CO on an interpolated potential energy surface

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dc.contributor.authorLe, Hai Anh
dc.contributor.authorFrankcombe, Terry
dc.contributor.authorCollins, Michael
dc.date.accessioned2015-12-10T22:58:09Z
dc.date.issued2010
dc.date.updated2016-02-24T10:44:13Z
dc.description.abstractAn accurate potential energy surface for H3+ + CO has been constructed by interpolation of ab initio data. The reaction cross sections and thermal rate coefficients for the production of HCO+ and HOC+ have been evaluated using quasiclassical trajectory simulations.
dc.identifier.issn1089-5639
dc.identifier.urihttp://hdl.handle.net/1885/60715
dc.publisherAmerican Chemical Society
dc.sourceJournal of Physical Chemistry A
dc.subjectKeywords: Ab initio; Quasiclassical trajectories; Reaction cross-sections; Reaction dynamics; Thermal rate coefficients; Potential energy; Quantum chemistry; Potential energy surfaces
dc.titleReaction dynamics of H 3 + + CO on an interpolated potential energy surface
dc.typeJournal article
local.bibliographicCitation.issue40
local.bibliographicCitation.lastpage10788
local.bibliographicCitation.startpage10783
local.contributor.affiliationLe, Hai Anh, College of Physical and Mathematical Sciences, ANU
local.contributor.affiliationFrankcombe, Terry, College of Physical and Mathematical Sciences, ANU
local.contributor.affiliationCollins, Michael, College of Physical and Mathematical Sciences, ANU
local.contributor.authoruidLe, Hai Anh, u4723502
local.contributor.authoruidFrankcombe, Terry, u3603293
local.contributor.authoruidCollins, Michael, u7801246
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.ariespublicationu4217927xPUB558
local.identifier.citationvolume114
local.identifier.doi10.1021/jp1060182
local.identifier.scopusID2-s2.0-77957831224
local.identifier.thomsonID000282544600004
local.type.statusPublished Version

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