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Ab initio interpolated potential energy surface and classical reaction dynamics for HCO⁺+H, HOC⁺+H, and deuterated analogues

Moyano, Gloria E.; Jones, Seth A.; Collins, Michael A.

Description

Classical simulations of the reactions between HCO⁺/COH⁺ and hydrogen atoms, as well as their deuterated variants, have been carried out on an ab initio interpolated potential energy surface. The surface is constructed at the quadratic configuration interaction with single and double excitation level of ab initio calculation. At low energies we observe reaction channels associated with the isomerization of the cation, hydrogen/deuterium exchange, and the combination of isomerization with...[Show more]

dc.contributor.authorMoyano, Gloria E.
dc.contributor.authorJones, Seth A.
dc.contributor.authorCollins, Michael A.
dc.date.accessioned2015-10-01T03:54:30Z
dc.date.available2015-10-01T03:54:30Z
dc.identifier.issn0021-9606
dc.identifier.urihttp://hdl.handle.net/1885/15747
dc.description.abstractClassical simulations of the reactions between HCO⁺/COH⁺ and hydrogen atoms, as well as their deuterated variants, have been carried out on an ab initio interpolated potential energy surface. The surface is constructed at the quadratic configuration interaction with single and double excitation level of ab initio calculation. At low energies we observe reaction channels associated with the isomerization of the cation, hydrogen/deuterium exchange, and the combination of isomerization with exchange. The HCO⁺/DCO⁺ ions only undergo exchange, and deuteration is more facile than the release of deuterium. The COH⁺/COD⁺ ions undergo isomerization or isomerization combined with exchange, the latter being the dominant reaction channel. Deuteration is again more facile than the release of deuterium, in combination with isomerization. These results are consistent with experimental measurements and with hypotheses on the deuteration of molecules in the interstellar medium.
dc.publisherAmerican Institute of Physics
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 1/10/15). Copyright 2006 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/10.1063/1.2181571
dc.sourceThe Journal of Chemical Physics
dc.subjectKeywords: Atoms; Chemical reactions; Computer simulation; Deuterium; Dynamics; Interpolation; Ion exchange; Isomerization; Molecules; Positive ions; Potential energy; Deuterated analogues; Deuteration; Double excitation; Interstellar medium; Quadratic configuration
dc.titleAb initio interpolated potential energy surface and classical reaction dynamics for HCO⁺+H, HOC⁺+H, and deuterated analogues
dc.typeJournal article
local.description.notesImported from ARIES
local.description.refereedYes
local.identifier.citationvolume124
dc.date.issued2006-03-28
local.identifier.absfor030703
local.identifier.ariespublicationMigratedxPub11188
local.publisher.urlhttps://www.aip.org/
local.type.statusPublished Version
local.contributor.affiliationMoyano, Gloria, College of Physical and Mathematical Sciences, CPMS Research School of Chemistry, RSC General, The Australian National University
local.contributor.affiliationJones, Seth, 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.bibliographicCitation.issue12
local.bibliographicCitation.startpage124318
local.bibliographicCitation.lastpage8
local.identifier.doi10.1063/1.2181571
dc.date.updated2015-12-11T11:17:36Z
local.identifier.scopusID2-s2.0-34547648700
CollectionsANU Research Publications

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