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Construction of interpolated potential energy surfaces using constrained dynamics: Application to rotational inelastic scattering

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dc.contributor.authorDuncan, Alexander
dc.contributor.authorCollins, Michael
dc.date.accessioned2015-12-13T23:35:09Z
dc.date.issued1999
dc.date.updated2015-12-12T09:38:51Z
dc.description.abstractAn established method for constructing molecular potential energy surfaces by interpolation of ab initio data has been coupled with a new approach to sampling molecular configurations which uses constrained classical dynamics. To illustrate this approach, model surfaces for the scattering of two rigid diatomic molecules are derived and shown to accurately predict rotational inelastic scattering cross sections.
dc.identifier.issn0021-9606
dc.identifier.urihttp://hdl.handle.net/1885/93775
dc.publisherAmerican Institute of Physics (AIP)
dc.sourceJournal of Chemical Physics
dc.titleConstruction of interpolated potential energy surfaces using constrained dynamics: Application to rotational inelastic scattering
dc.typeJournal article
local.bibliographicCitation.lastpage1353
local.bibliographicCitation.startpage1346
local.contributor.affiliationDuncan, Alexander, College of Physical and Mathematical Sciences, ANU
local.contributor.affiliationCollins, Michael, College of Physical and Mathematical Sciences, ANU
local.contributor.authoruidDuncan, Alexander, u9517879
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.ariespublicationMigratedxPub25181
local.identifier.citationvolume111
local.identifier.scopusID2-s2.0-0005611176
local.type.statusPublished Version

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