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dc.contributor.authorGrigorenko, Bella L.
dc.contributor.authorDuarte, Luís
dc.contributor.authorPolyakov, Igor V.
dc.contributor.authorNemukhin, Alexander V.
dc.date.accessioned2020-03-06T12:26:35Z
dc.date.available2020-03-06T12:26:35Z
dc.date.issued2020
dc.identifier.citationGrigorenko, B. L., Duarte, L., Polyakov, I. V., & Nemukhin, A. V. (2020). Theoretical characterization of the photochemical reaction CO2+O(3P)→CO+O2 related to experiments in solid krypton. <i>Chemical Physics Letters</i>, <i>746</i>, Article 137303. <a href="https://doi.org/10.1016/j.cplett.2020.137303" target="_blank">https://doi.org/10.1016/j.cplett.2020.137303</a>
dc.identifier.otherCONVID_34899849
dc.identifier.urihttps://jyx.jyu.fi/handle/123456789/68093
dc.description.abstractFormation and decomposition of the complex of carbon dioxide and atomic oxygen are characterized by quantum chemistry methods aiming to rationalize experimental studies in solid krypton. The observed FTIR spectra reflected the temporal evolution of the system after irradiation showing the bands of reactants, intermediates and products. Advanced quantum chemistry calculations show that the T-shape complex CO2…O(3P) can be formed in the matrix. Its excitation by the 193 nm light results in the charge-transfer state CO2+…O-, which evolves to the reaction intermediate CO3. The latter species decomposes to CO + O2 following pathways on the excited state energy surfaces.en
dc.format.mimetypeapplication/pdf
dc.languageeng
dc.language.isoeng
dc.publisherElsevier
dc.relation.ispartofseriesChemical Physics Letters
dc.rightsCC BY-NC-ND 4.0
dc.subject.othercarbon dioxide
dc.subject.otheratomic oxygen
dc.subject.otherintermolecular complexes
dc.subject.othermatrix isolation
dc.subject.otherphotochemistry
dc.subject.otherexcited states
dc.subject.otherquantum chemistry
dc.titleTheoretical characterization of the photochemical reaction CO2+O(3P)→CO+O2 related to experiments in solid krypton
dc.typearticle
dc.identifier.urnURN:NBN:fi:jyu-202003062330
dc.contributor.laitosFysiikan laitosfi
dc.contributor.laitosDepartment of Physicsen
dc.contributor.oppiaineNanoscience Centerfi
dc.contributor.oppiaineNanoscience Centeren
dc.type.urihttp://purl.org/eprint/type/JournalArticle
dc.type.coarhttp://purl.org/coar/resource_type/c_2df8fbb1
dc.description.reviewstatuspeerReviewed
dc.relation.issn0009-2614
dc.relation.volume746
dc.type.versionacceptedVersion
dc.rights.copyright© 2020 Elsevier B.V.
dc.rights.accesslevelopenAccessfi
dc.subject.ysomolekyylit
dc.subject.ysohappi
dc.subject.ysovalokemia
dc.subject.ysokvanttikemia
dc.subject.ysohiilidioksidi
dc.format.contentfulltext
jyx.subject.urihttp://www.yso.fi/onto/yso/p2984
jyx.subject.urihttp://www.yso.fi/onto/yso/p11518
jyx.subject.urihttp://www.yso.fi/onto/yso/p7201
jyx.subject.urihttp://www.yso.fi/onto/yso/p19301
jyx.subject.urihttp://www.yso.fi/onto/yso/p4728
dc.rights.urlhttps://creativecommons.org/licenses/by-nc-nd/4.0/
dc.relation.doi10.1016/j.cplett.2020.137303
jyx.fundinginformationThis study was supported by the contract AAAA-A16-116061750196-9 (The structure and dynamics of atomic-molecular systems) from Chemistry Department of Lomonosov Moscow State University. The research was carried out using the equipment of the shared research facilities of HPC computing resources at Lomonosov Moscow State University.
dc.type.okmA1


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