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Ab initio potential energy surface for the reactions between H₂O and H

Bettens, Ryan P. A.; Collins, Michael A.; Jordan, Meredith J. T.; Zhang, Dong H.

Description

Interpolatedab initiopotential energy surfaces which describe abstraction and exchange reactions in collisions of hydrogen and water are reported. The electronic structure calculations are performed at the QCISD(T) level of theory, with an additivity approximation. A sufficiently large basis set is required to describe the Rydberg character of the electronic state for molecular configurations which are important for the exchange process. Classical and quantum dynamics calculations on the...[Show more]

dc.contributor.authorBettens, Ryan P. A.
dc.contributor.authorCollins, Michael A.
dc.contributor.authorJordan, Meredith J. T.
dc.contributor.authorZhang, Dong H.
dc.date.accessioned2015-10-16T03:19:11Z
dc.date.available2015-10-16T03:19:11Z
dc.identifier.issn0021-9606
dc.identifier.urihttp://hdl.handle.net/1885/15943
dc.description.abstractInterpolatedab initiopotential energy surfaces which describe abstraction and exchange reactions in collisions of hydrogen and water are reported. The electronic structure calculations are performed at the QCISD(T) level of theory, with an additivity approximation. A sufficiently large basis set is required to describe the Rydberg character of the electronic state for molecular configurations which are important for the exchange process. Classical and quantum dynamics calculations on the surfaces are presented.
dc.description.sponsorshipZhang acknowledges partial support from the Academic Research Grant No. RP3991603, The National University of Singapore.
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 16/10/15). Copyright 2000 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/10.1063/1.481657
dc.sourceThe Journal of Chemical Physics
dc.subjectKeywords: Approximation theory; Electron energy levels; Hydrogen; Interpolation; Molecular dynamics; Rate constants; Water; Potential energy surfaces (PES); Rydberg characters; Substitution reactions
dc.titleAb initio potential energy surface for the reactions between H₂O and H
dc.typeJournal article
local.description.notesImported from ARIES
local.description.refereedYes
local.identifier.citationvolume112
dc.date.issued2000-06-15
local.identifier.absfor030703
local.identifier.ariespublicationMigratedxPub20499
local.publisher.urlhttps://www.aip.org/
local.type.statusPublished Version
local.contributor.affiliationBettens, Ryan, College of Physical and Mathematical Sciences, CPMS Research School of Chemistry, RSC General, The Australian National University
local.contributor.affiliationCollins, Michael, College of Physical and Mathematical Sciences, CPMS Research School of Chemistry, RSC General, The Australian National University
local.contributor.affiliationJordan, Meredith, College of Physical and Mathematical Sciences, CPMS Research School of Chemistry, RSC General, The Australian National University
local.contributor.affiliationZhang, Dong Hui, National University of Singapore, Singapore
local.bibliographicCitation.issue23
local.bibliographicCitation.startpage10162
local.bibliographicCitation.lastpage10172
local.identifier.doi10.1063/1.481657
dc.date.updated2015-12-12T08:57:00Z
local.identifier.scopusID2-s2.0-0033690639
CollectionsANU Research Publications

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