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A spectroscopic survey of potential energy surfaces for the electronic ground state of the HO2 radical: a correction for the DMBE IV potential

dc.contributor.authorRio, Carolina
dc.date.accessioned2015-08-31T15:16:30Z
dc.date.available2015-08-31T15:16:30Z
dc.date.issued2006-09
dc.descriptionWe propose another approach to put right the DMBE IV potential. An additional gaussian term centered in the well depth can be ¯tted to the spectroscopic data using the Hellmann-Feynman theorem. The corrected DMBE IV potential accurately reproduces the rovibrational spectra keeping the remaining features constant.por
dc.description.abstractAs a result of these studies there are a variety of potentials available for performing dynamical studies on HO2, both in order to determine its rovibrational states and for modelling chemical reactions.por
dc.identifier.otherAUT: CRI01087; WWA01535;
dc.identifier.urihttp://hdl.handle.net/10400.1/6708
dc.language.isoengpor
dc.peerreviewedyespor
dc.relationReactions of oxygen and hydrogen species relevant to atmospheric chemistry
dc.subjectPotential energy surfacespor
dc.subjectSpectroscopicpor
dc.titleA spectroscopic survey of potential energy surfaces for the electronic ground state of the HO2 radical: a correction for the DMBE IV potentialpor
dc.typeconference object
dspace.entity.typePublication
oaire.awardTitleReactions of oxygen and hydrogen species relevant to atmospheric chemistry
oaire.awardURIinfo:eu-repo/grantAgreement/FCT/POCI/POCTI%2FCTA%2F41252%2F2001/PT
oaire.citation.conferencePlaceErkner (Berlin), Alemanhapor
oaire.citation.titleSymposium on Theoretical Chemistry Quantum Chemistry - Methods and Applicationspor
oaire.fundingStreamPOCI
person.familyNameRio
person.givenNameCarolina
person.identifier.ciencia-id041C-CEBA-D023
person.identifier.orcid0000-0001-5018-6542
person.identifier.ridE-2940-2012
person.identifier.scopus-author-id6701614002
project.funder.identifierhttp://doi.org/10.13039/501100001871
project.funder.nameFundação para a Ciência e a Tecnologia
rcaap.rightsrestrictedAccesspor
rcaap.typeconferenceObjectpor
relation.isAuthorOfPublicationb09a638f-82dc-42a8-88d1-a095b345ba06
relation.isAuthorOfPublication.latestForDiscoveryb09a638f-82dc-42a8-88d1-a095b345ba06
relation.isProjectOfPublication6ce67925-90f8-41f6-b2e0-464d87fa4e7b
relation.isProjectOfPublication.latestForDiscovery6ce67925-90f8-41f6-b2e0-464d87fa4e7b

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