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Quasiclassical study of a termolecular reaction: a more detailed description of the HO2 collisional stabilization process

2023Journal article Open access
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dc.contributor.authorMogo, César
dc.contributor.authorBrandão, João
dc.contributor.authorWang, Wenli
dc.contributor.authorCoelho, Daniela
dc.contributor.authorRio, Carolina
dc.date.accessioned2023-05-30T10:25:32Z
dc.date.available2023-05-30T10:25:32Z
dc.date.issued2023
dc.description.abstractWe present detailed studies of the collisional stabilization of the HO*2 radical in a mixture of hydrogen atoms and oxygen molecules using molecular dynamic studies and accurate potential energy surfaces. Following previous work on this process's global temperature and pressure dependencies, we analyze each collider's role and estimate specific rate constants and their temperature dependence.pt_PT
dc.description.versioninfo:eu-repo/semantics/publishedVersionpt_PT
dc.identifier.doi10.1016/j.comptc.2023.114123pt_PT
dc.identifier.issn2210-271X
dc.identifier.urihttp://hdl.handle.net/10400.1/19634
dc.language.isoengpt_PT
dc.peerreviewedyespt_PT
dc.publisherElsevierpt_PT
dc.relationHydrogen combustion dynamics
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/pt_PT
dc.subjectHydrogen combustionpt_PT
dc.subjectTermolecular reactionspt_PT
dc.subjectHO2 collisional stabilizationpt_PT
dc.subjectMultiple reaction dynamicspt_PT
dc.titleQuasiclassical study of a termolecular reaction: a more detailed description of the HO2 collisional stabilization processpt_PT
dc.typejournal article
dspace.entity.typePublication
oaire.awardTitleHydrogen combustion dynamics
oaire.awardURIinfo:eu-repo/grantAgreement/FCT/3599-PPCDT/PTDC%2FQUI-QUI%2F100089%2F2008/PT
oaire.citation.startPage114123pt_PT
oaire.citation.titleComputational and Theoretical Chemistrypt_PT
oaire.citation.volume1224pt_PT
oaire.fundingStream3599-PPCDT
person.familyNameMogo
person.familyNameAranda Brandão
person.familyNameWang
person.familyNameCoelho
person.familyNameRio
person.givenNameCésar
person.givenNameJoão
person.givenNameWenli
person.givenNameDaniela
person.givenNameCarolina
person.identifier.ciencia-id781A-2409-6AE6
person.identifier.ciencia-id201A-6CB8-348B
person.identifier.ciencia-idFB1F-BEF0-E41B
person.identifier.ciencia-id041C-CEBA-D023
person.identifier.orcid0000-0003-3017-7168
person.identifier.orcid0000-0001-9741-2762
person.identifier.orcid0000-0003-3313-9511
person.identifier.orcid0000-0001-7606-3479
person.identifier.orcid0000-0001-5018-6542
person.identifier.ridE-7713-2012
person.identifier.ridE-3358-2012
person.identifier.ridE-2940-2012
person.identifier.scopus-author-id37661786800
person.identifier.scopus-author-id6701614002
project.funder.identifierhttp://doi.org/10.13039/501100001871
project.funder.nameFundação para a Ciência e a Tecnologia
rcaap.rightsopenAccesspt_PT
rcaap.typearticlept_PT
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