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Quasiclassical trajectory calculations of the H + O2 and O + OH reactions on spectroscopically accurate modified DMBE IV PESs

2010-04-30Journal article Restricted
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dc.contributor.authorRio, Carolina
dc.contributor.authorWang, Wenli
dc.contributor.authorBrandão, J.
dc.date.accessioned2014-10-21T13:47:32Z
dc.date.available2014-10-21T13:47:32Z
dc.date.issued2010-04-30
dc.description.abstractHere we present dynamical calculations for the O + OH and H + O2 reactions on modified Double Many-Body Expansion DMBE IV potentials. The modifications were carried out to yield spectroscopy accuracy. Our results show that the dynamical behaviour of the original DMBE IV potential has not been changed.por
dc.identifier.doihttp://dx.doi.org/10.1016/j.theochem.2010.01.001
dc.identifier.issn0166-1280
dc.identifier.otherAUT: CRI01087; WWA01535
dc.identifier.urihttp://hdl.handle.net/10400.1/5388
dc.language.isoengpor
dc.peerreviewedyespor
dc.publisherElsevierpor
dc.relation.publisherversionhttp://www.sciencedirect.com/science/article/pii/S0166128010000035por
dc.subjectPotential energy surfacespor
dc.subjectReaction dynamicspor
dc.subjectHydroperoxyl radicalpor
dc.subjectVibro-rotational spectrapor
dc.titleQuasiclassical trajectory calculations of the H + O2 and O + OH reactions on spectroscopically accurate modified DMBE IV PESspor
dc.typejournal article
dspace.entity.typePublication
oaire.awardURIinfo:eu-repo/grantAgreement/FCT/3599-PPCDT/PTDC%2FCTE-ATM%2F66291%2F2006/PT
oaire.citation.endPage6por
oaire.citation.issue1-3por
oaire.citation.startPage2por
oaire.citation.titleJournal of Molecular Structure: THEOCHEMpor
oaire.citation.volume946por
oaire.fundingStream3599-PPCDT
person.familyNameRio
person.familyNameWang
person.familyNameBrandão
person.givenNameCarolina
person.givenNameWenli
person.givenNameJoão
person.identifier.ciencia-id041C-CEBA-D023
person.identifier.ciencia-idFB1F-BEF0-E41B
person.identifier.ciencia-id501B-3366-CB7B
person.identifier.orcid0000-0001-5018-6542
person.identifier.orcid0000-0003-3313-9511
person.identifier.orcid0000-0003-3047-7793
person.identifier.ridE-2940-2012
person.identifier.ridE-3358-2012
person.identifier.ridA-6390-2010
person.identifier.scopus-author-id6701614002
person.identifier.scopus-author-id7004555284
project.funder.identifierhttp://doi.org/10.13039/501100001871
project.funder.nameFundação para a Ciência e a Tecnologia
rcaap.rightsrestrictedAccesspor
rcaap.typearticlepor
relation.isAuthorOfPublicationb09a638f-82dc-42a8-88d1-a095b345ba06
relation.isAuthorOfPublicationc777e448-74ef-4bc6-9ed7-0ff07d1181f9
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relation.isProjectOfPublication48d1a1d1-32ec-4df2-894d-51bfa618fc68
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