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An ab initio quasi-diabatic potential energy matrix for OH(²Σ) + H₂

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Collins, Michael A.; Godsi, Oded; Liu, Shu; Zhang, Dong H.

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A diabatic potential energy matrix for three electronic states of OH₃ has been constructed by interpolation of multi-reference configuration interaction electronic structure data. The reactive, exchange and non-reactive quenching dynamics are investigated using surface hopping classical trajectories. Classical trajectory simulations show good agreement with cross molecular beam data for the OH(²Σ) + D₂ → HOD + D reaction.

dc.contributor.authorCollins, Michael A.
dc.contributor.authorGodsi, Oded
dc.contributor.authorLiu, Shu
dc.contributor.authorZhang, Dong H.
dc.date.accessioned2015-12-01T02:58:13Z
dc.date.available2015-12-01T02:58:13Z
dc.identifier.issn0021-9606
dc.identifier.urihttp://hdl.handle.net/1885/16922
dc.description.abstractA diabatic potential energy matrix for three electronic states of OH₃ has been constructed by interpolation of multi-reference configuration interaction electronic structure data. The reactive, exchange and non-reactive quenching dynamics are investigated using surface hopping classical trajectories. Classical trajectory simulations show good agreement with cross molecular beam data for the OH(²Σ) + D₂ → HOD + D reaction.
dc.publisherAmerican Institute of Physics (AIP)
dc.rightshttp://www.sherpa.ac.uk/romeo/issn/0021-9606..."Publishers version/PDF may be used on author's personal website, institutional website or institutional repository" from SHERPA/RoMEO site (as at 1/12/15). Copyright 2011 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in The Journal of Chemical Physics and may be found at https://doi.org/10.1063/1.3664759
dc.sourceThe Journal of Chemical Physics
dc.subjectKeywords: Ab initio; Classical trajectories; Diabatic potentials; Energy matrix; Molecular-beam data; Multireference configuration; Surface hopping; Electronic states; Electronic structure; Potential energy
dc.titleAn ab initio quasi-diabatic potential energy matrix for OH(²Σ) + H₂
dc.typeJournal article
local.description.notesImported from ARIES
local.identifier.citationvolume135
dc.date.issued2011-12-19
local.identifier.absfor030703
local.identifier.ariespublicationU4217927xPUB704
local.publisher.urlhttps://www.aip.org/
local.type.statusPublished Version
local.contributor.affiliationCollins, Michael, College of Physical and Mathematical Sciences, CPMS Research School of Chemistry, RSC General, The Australian National University
local.contributor.affiliationGodsi, Oded, College of Physical and Mathematical Sciences, CPMS Research School of Chemistry, RSC General, The Australian National University
local.contributor.affiliationLiu, Shu, Chinese Academy of Sciences, China
local.contributor.affiliationZhang, Dong Hui, Chinese Academy of Sciences, China
local.identifier.essn1089-7690
local.bibliographicCitation.issue23
local.bibliographicCitation.startpage234307
local.bibliographicCitation.lastpage14
local.identifier.doi10.1063/1.3664759
local.identifier.absseo970103
dc.date.updated2016-02-24T10:44:52Z
local.identifier.scopusID2-s2.0-84555190743
local.identifier.thomsonID000298539900019
CollectionsANU Research Publications

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