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dc.creatorOstojić, Bojana
dc.creatorBunker, P. R.
dc.creatorSchwerdtfeger, P.
dc.creatorGertych, Artur
dc.creatorJensen, Per
dc.date.accessioned2019-01-30T17:32:29Z
dc.date.available2019-01-30T17:32:29Z
dc.date.issued2012
dc.identifier.issn0022-2860
dc.identifier.urihttp://cer.ihtm.bg.ac.rs/handle/123456789/1100
dc.description.abstractThis study of CaOCa is our third paper in a series on Group 2 alkaline-earth M2O hypermetallic oxides. As with our previous calculations for BeOBe and MgOMg, the ab initio calculations we report here show that CaOCa has a linear 1 Sigma(+)(g) ground electronic state and a very low lying linear (a) over tilde (3)Sigma(+)(u) first excited triplet electronic state. For CaOCa we determine that the singlet-triplet splitting T-e((a) over tilde) = 386 cm(-1). We calculate the three-dimensional potential energy surface, and the electric dipole moment surfaces, of each of the two states using a multireference configuration interaction (MRCISD) approach in combination with internally contracted multireference perturbation theory (RS2C) based on full-valence complete active space self-consistent field (FV-CASSCF) wavefunctions with a cc-pwCVQZ-DK basis set for Ca and a cc-pCVQZ basis set for O. We simulate the infrared absorption spectra of Ca-40 (OCa)-O-16-Ca-40 in each of these electronic states in order to aid in its eventual spectroscopic characterization.en
dc.publisherElsevier
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172001/RS//
dc.relationAlexander von Humboldt Foundation (Germany)
dc.relationMarsden Fund (Wellington)
dc.relationGerman Academic Exchange Service (DAAD)
dc.relationInternational Mobility Fund (Wellington)
dc.relationDeutsche Forschungsgemeinschaft
dc.relationFonds der Chemischen Industrie
dc.rightsrestrictedAccess
dc.sourceJournal of Molecular Structure
dc.subjectCaOCaen
dc.subjectAb initio 3D potential energy surfacesen
dc.subjectRovibronic spectraen
dc.titleThe predicted infrared spectrum of the hypermetallic molecule CaOCa in its lowest two electronic states (X)over-tilde(1)Sigma(+)(g); and (a)over-tilde(3)Sigma(+)(u)en
dc.typearticle
dc.rights.licenseARR
dcterms.abstractЈенсен, Пер; Остојић, Бојана; Бункер, П. Р.; Гертyцх, Aртур; Сцхwердтфегер, П.;
dc.citation.volume1023
dc.citation.spage101
dc.citation.epage107
dc.citation.other1023: 101-107
dc.citation.rankM23
dc.identifier.doi10.1016/j.molstruc.2012.03.048
dc.identifier.rcubConv_2849
dc.identifier.scopus2-s2.0-84864586010
dc.identifier.wos000308971900019
dc.type.versionpublishedVersion


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