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dc.creatorOstojić, Bojana
dc.creatorBunker, P. R.
dc.creatorSchwerdtfeger, P.
dc.creatorAssadollahzadeh, B.
dc.creatorJensen, Per
dc.date.accessioned2019-01-30T17:28:22Z
dc.date.available2019-01-30T17:28:22Z
dc.date.issued2011
dc.identifier.issn1463-9076
dc.identifier.urihttp://cer.ihtm.bg.ac.rs/handle/123456789/906
dc.description.abstractThe present study of MgOMg is a continuation of our theoretical work on Group 2 M2O hypermetallic oxides. Previous ab initio calculations have shown that MgOMg has a linear (1)Sigma(+)(g) ground electronic state and a very low lying first excited triplet electronic state that is also linear; the triplet state has (3)Sigma(+)(u) symmetry. No gas phase spectrum of this molecule has been assigned, and here we simulate the infrared absorption spectrum for both states. 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 based on full-valence complete active space self-consistent field (FV-CASSCF) wavefunctions with a cc-pCVQZ basis set. A variational MORBID calculation using our potential energy and dipole moment surfaces is performed to determine rovibrational term values and to simulate the infrared absorption spectrum of the two states. We also calculate the dipole polarizability of both states at their equilibrium geometry in order to assist in the interpretation of future beam deflection experiments. Finally, in order to assist in the analysis of the electronic spectrum, we calculate the vertical excitation energies, and electric dipole transition matrix elements, for six excited singlet states and five excited triplet states using the state-average full valence CASSCF-MRCISD/aug-cc-pCVQZ procedure.en
dc.publisherRoyal Soc Chemistry, Cambridge
dc.relationDeutsche Forschungsgemeinschaft
dc.relationFonds der Chemischen Industrie
dc.relationinfo:eu-repo/grantAgreement/MESTD/MPN2006-2010/142019/RS//
dc.relationMarsden Fund (Wellington)
dc.rightsrestrictedAccess
dc.sourcePhysical Chemistry Chemical Physics
dc.titleThe predicted spectrum of the hypermetallic molecule MgOMgen
dc.typearticle
dc.rights.licenseARR
dcterms.abstractБункер, П. Р.; Aссадоллахзадех, Б.; Јенсен, Пер; Остојић, Бојана; Сцхwердтфегер, П.;
dc.citation.volume13
dc.citation.issue16
dc.citation.spage7546
dc.citation.epage7553
dc.citation.other13(16): 7546-7553
dc.citation.rankM21
dc.identifier.pmid21431108
dc.identifier.doi10.1039/c0cp02996c
dc.identifier.rcubConv_2607
dc.identifier.scopus2-s2.0-79953890311
dc.identifier.wos000289203800034
dc.type.versionpublishedVersion


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