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dc.creatorOstojić, Bojana
dc.creatorJensen, Per
dc.creatorSchwerdtfeger, P.
dc.creatorBunker, P. R.
dc.date.accessioned2019-10-23T14:58:04Z
dc.date.available2016-05-14
dc.date.issued2014
dc.identifier.issn0022-2852
dc.identifier.urihttp://cer.ihtm.bg.ac.rs/handle/123456789/3167
dc.description.abstractThis ab initio study of Group 2 M2O hypermetallic oxides focuses mainly on the two heaviest members, Ba20 and Ra20. In accordance with previous studies in our group on the Be, Mg, Ca and Sr hypermetallic oxides, we find that the Ba0Ba and Ra0Ra molecules have a linear X1Eg+ ground electronic state and a very low lying first excited 5/3Eu+ triplet electronic state. Special attention is placed on calculating and understanding how the singlet-triplet splitting and singlet-triplet interaction strength vary down the series. The calculations reveal that MgOMg shows the largest singlet-triplet splitting and does not fit into the overall trend down the Group 2 series of elements. However, in all cases the extent of the singlettriplet interaction between vibronic levels of the (X) over tilde and (alpha) over tilde states is very small. On the experimental side, there is literature evidence for the formation of electronically excited Ba2O in oxidation reactions of barium dimers, and our calculations of excited singlet and triplet state energies support that assignment.en
dc.publisherAcademic Press Inc Elsevier Science, San Diego
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172001/RS//
dc.relationDeutsche Forschungsgemeinschaft
dc.relationFonds der Chemischen Industrie
dc.rightsembargoedAccess
dc.sourceJournal of Molecular Spectroscopy
dc.subjectBaOBaen
dc.subjectRaORaen
dc.subjectAb initio 3D potential energy surfacesen
dc.subjectRovibronic spectraen
dc.subjectSinglet-triplet interactionen
dc.subjectHypermetallicityen
dc.titleSinglet-triplet interaction in Group 2 M2O hypermetallic oxidesen
dc.typearticle
dc.rights.licenseARR
dcterms.abstractСцхwердтфегер, П.; Бункер, П. Р.; Јенсен, Пер; Остојић, Бојана;
dc.citation.volume301
dc.citation.spage20
dc.citation.epage24
dc.citation.other301: 20-24
dc.citation.rankM22
dc.description.otherThis is the peer-reviewed version of the article: B. Ostojić, P. Jensen, P. Schwerdtfeger, P.R. Bunker, Singlet-triplet interaction in Group 2 M2O hypermetallic oxides, Journal of Molecular Spectroscopy (2014), doi: [http://dx.doi.org/10.1016/j.jms.2014.05.003]
dc.description.other[http://cer.ihtm.bg.ac.rs/handle/123456789/1559]
dc.identifier.doi10.1016/j.jms.2014.05.003
dc.identifier.rcubConv_3177
dc.identifier.fulltexthttp://cer.ihtm.bg.ac.rs/bitstream/id/14369/j.jms.2014.05.003.pdf
dc.identifier.scopus2-s2.0-84901942933
dc.identifier.wos000338823600005
dc.type.versionacceptedVersion


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