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Interpolated potential energy surface for abstraction and exchange reactions of NH 3 + H and deuterated analogues

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dc.contributor.authorMoyano, Gloria
dc.contributor.authorCollins, Michael
dc.date.accessioned2015-12-13T22:34:25Z
dc.date.issued2005
dc.date.updated2015-12-11T09:21:02Z
dc.description.abstractAn ab initio interpolated potential energy surface for the hydrogen abstraction and exchange reactions between ammonia and a hydrogen atom is reported. The interpolation is constructed over a set of data points calculated at the unrestricted coupled cluster approximation, using single and double excitations, and including the triple excitations non-iteratively. New data point selection methods were used to improve the convergence and accuracy of the interpolated surface.
dc.identifier.issn1432-881X
dc.identifier.urihttp://hdl.handle.net/1885/76111
dc.publisherSpringer
dc.sourceTheoretical Chemistry Accounts
dc.subjectKeywords: ammonium derivative; deuterium; hydrogen; ab initio calculation; accuracy; article; atom; calculation; cluster analysis; energy; mathematical analysis; mathematical model; reaction analysis Ammonia; Interpolation; Potential energy surface; Reaction dynamics
dc.titleInterpolated potential energy surface for abstraction and exchange reactions of NH 3 + H and deuterated analogues
dc.typeJournal article
local.bibliographicCitation.issue4
local.bibliographicCitation.lastpage232
local.bibliographicCitation.startpage225
local.contributor.affiliationMoyano, Gloria, College of Physical and Mathematical Sciences, ANU
local.contributor.affiliationCollins, Michael, College of Physical and Mathematical Sciences, ANU
local.contributor.authoruidMoyano, Gloria, u4051191
local.contributor.authoruidCollins, Michael, u7801246
local.description.embargo2037-12-31
local.description.notesImported from ARIES
local.description.refereedYes
local.identifier.absfor030703 - Reaction Kinetics and Dynamics
local.identifier.ariespublicationMigratedxPub5004
local.identifier.citationvolume113
local.identifier.doi10.1007/s00214-004-0626-8
local.identifier.scopusID2-s2.0-18744388284
local.type.statusPublished Version

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