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Interpolation of diabatic potential-energy surfaces: quantum dynamics on ab initio surfaces

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Evenhuis, Christian; Lin, Xin; Zhang, Dong Hui; Yarkony, David; Collins, Michael

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A method for constructing diabatic potential-energy matrices from ab initio quantum chemistry data is described and tested for use in exact quantum reactive scattering. The method is a refinement of that presented in a previous paper, in that it accounts

dc.contributor.authorEvenhuis, Christian
dc.contributor.authorLin, Xin
dc.contributor.authorZhang, Dong Hui
dc.contributor.authorYarkony, David
dc.contributor.authorCollins, Michael
dc.date.accessioned2015-12-13T22:45:42Z
dc.identifier.issn0021-9606
dc.identifier.urihttp://hdl.handle.net/1885/79913
dc.description.abstractA method for constructing diabatic potential-energy matrices from ab initio quantum chemistry data is described and tested for use in exact quantum reactive scattering. The method is a refinement of that presented in a previous paper, in that it accounts
dc.publisherAmerican Institute of Physics (AIP)
dc.sourceJournal of Chemical Physics
dc.subjectKeywords: Diabatic potential; Quantum chemistry data; Dynamics; Interpolation; Mathematical models; Quantum theory; Surfaces; Thermodynamics; Potential energy
dc.titleInterpolation of diabatic potential-energy surfaces: quantum dynamics on ab initio surfaces
dc.typeJournal article
local.description.notesImported from ARIES
local.description.refereedYes
local.identifier.citationvolume123
dc.date.issued2005
local.identifier.absfor030703 - Reaction Kinetics and Dynamics
local.identifier.ariespublicationMigratedxPub8274
local.type.statusPublished Version
local.contributor.affiliationEvenhuis, Christian, College of Physical and Mathematical Sciences, ANU
local.contributor.affiliationLin, Xin, National University of Singapore
local.contributor.affiliationZhang, Dong Hui, National University of Singapore
local.contributor.affiliationYarkony, David, Johns Hopkins University
local.contributor.affiliationCollins, Michael, College of Physical and Mathematical Sciences, ANU
local.description.embargo2037-12-31
local.bibliographicCitation.issue13
local.bibliographicCitation.startpage134110/1
local.bibliographicCitation.lastpage12
local.identifier.doi10.1063/1.2047569
dc.date.updated2015-12-11T10:24:44Z
local.identifier.scopusID2-s2.0-26444565784
CollectionsANU Research Publications

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