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Application of interpolated potential energy surfaces to quantum reactive scattering

Collins, Michael; Zhang, Dong Hui

Description

The accuracy of an interpolation approach to molecular potential energy surfaces for quantum reactive scattering is demonstrated by comparison of the quantum reaction probability for a model surface and its interpolated approximation. Effective convergence of an ab initio surface with the size of the interpolation data set is demonstrated for the reaction BeH+H2 → BeH2+H.

dc.contributor.authorCollins, Michael
dc.contributor.authorZhang, Dong Hui
dc.date.accessioned2015-12-13T23:35:08Z
dc.identifier.issn0021-9606
dc.identifier.urihttp://hdl.handle.net/1885/93769
dc.description.abstractThe accuracy of an interpolation approach to molecular potential energy surfaces for quantum reactive scattering is demonstrated by comparison of the quantum reaction probability for a model surface and its interpolated approximation. Effective convergence of an ab initio surface with the size of the interpolation data set is demonstrated for the reaction BeH+H2 → BeH2+H.
dc.publisherAmerican Institute of Physics (AIP)
dc.sourceJournal of Chemical Physics
dc.titleApplication of interpolated potential energy surfaces to quantum reactive scattering
dc.typeJournal article
local.description.notesImported from ARIES
local.description.refereedYes
local.identifier.citationvolume111
dc.date.issued1999
local.identifier.absfor030703 - Reaction Kinetics and Dynamics
local.identifier.ariespublicationMigratedxPub25175
local.type.statusPublished Version
local.contributor.affiliationCollins, Michael, College of Physical and Mathematical Sciences, ANU
local.contributor.affiliationZhang, Dong Hui, National University of Singapore
local.description.embargo2037-12-31
local.bibliographicCitation.startpage9924
local.bibliographicCitation.lastpage9931
dc.date.updated2015-12-12T09:38:47Z
local.identifier.scopusID2-s2.0-0000125578
CollectionsANU Research Publications

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