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A full dimensional potential for H2O2 (X(1)A) covering all dissociation channels

2017-01Journal article Restricted access
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dc.contributor.authorCoelho, Daniela V.
dc.contributor.authorBrandão, J.
dc.date.accessioned2019-11-20T15:07:53Z
dc.date.available2019-11-20T15:07:53Z
dc.date.issued2017-01
dc.description.abstractThis work presents a new full dimensional potential energy surface for the ground singlet state of hydrogen peroxide, H2O2. This potential is based on a 3 x 3 matrix to accurately reproduce all the different dissociation channels in accordance with the Wigner-Witmer rules, namely, O(D-1) + H2O(X(1)A(1)), OH(X-2 Pi) + OH(X-2 Pi), O-2(a(1)Delta(g)) + H-2(X-1 Sigma(+)(g)) e H(S-2) + HO2(X(2)A ''). It has been obtained by fitting more than 38 thousand ab initio energies computed using the aug-cc-pVTZ and aug-cc-pVQZ basis sets and extrapolated to the basis set limit. The functional form used to represent the four-body short-range interactions is based on a sum of polynomial functions of the fourth degree multiplied by a range factor, both built with intrinsic permutation symmetry and centred at specific reference geometries, to which the ab initio points computed are assigned based on a k-means algorithm. It also accounts for the electrostatic dipole-dipole interaction between two OH((2)Pi) fragments.
dc.description.sponsorshipFCT [PTDC/CTEATM/66291/2006, SFRH/BD/64675/2009]
dc.description.sponsorshipEuropean Community Fund
dc.description.sponsorshipFEDER
dc.description.sponsorshipCOST Action CM1401 Our Astro-Chemical History
dc.identifier.doi10.1039/c6cp05733k
dc.identifier.issn1463-9076
dc.identifier.issn1463-9084
dc.identifier.urihttp://hdl.handle.net/10400.1/13261
dc.language.isoeng
dc.peerreviewedyes
dc.publisherRoyal Soc Chemistry
dc.relationHYDROGEN COMBUSTION DYNAMICS
dc.subjectLong-range interactions
dc.subjectAb-Initio data
dc.subjectHydrogen-peroxide
dc.subjectEnergy surface
dc.subjectGround-state
dc.subjectMolecules
dc.subjectTemperature
dc.subjectDependence
dc.subjectDynamics
dc.subjectOxygen
dc.titleA full dimensional potential for H2O2 (X(1)A) covering all dissociation channels
dc.typejournal article
dspace.entity.typePublication
oaire.awardTitleHYDROGEN COMBUSTION DYNAMICS
oaire.awardURIinfo:eu-repo/grantAgreement/FCT/3599-PPCDT/PTDC%2FCTE-ATM%2F66291%2F2006/PT
oaire.awardURIinfo:eu-repo/grantAgreement/FCT//SFRH%2FBD%2F64675%2F2009/PT
oaire.citation.endPage1388
oaire.citation.issue2
oaire.citation.startPage1378
oaire.citation.titlePhysical Chemistry Chemical Physics
oaire.citation.volume19
oaire.fundingStream3599-PPCDT
person.familyNameBrandão
person.givenNameJoão
person.identifier.ciencia-id501B-3366-CB7B
person.identifier.orcid0000-0003-3047-7793
person.identifier.ridA-6390-2010
person.identifier.scopus-author-id7004555284
project.funder.identifierhttp://doi.org/10.13039/501100001871
project.funder.identifierhttp://doi.org/10.13039/501100001871
project.funder.nameFundação para a Ciência e a Tecnologia
project.funder.nameFundação para a Ciência e a Tecnologia
rcaap.rightsrestrictedAccess
rcaap.typearticle
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relation.isAuthorOfPublication.latestForDiscovery0f614a95-b0f9-4be4-9bd1-cd8882c453b0
relation.isProjectOfPublication48d1a1d1-32ec-4df2-894d-51bfa618fc68
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relation.isProjectOfPublication.latestForDiscovery48d1a1d1-32ec-4df2-894d-51bfa618fc68

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