Приказ основних података о документу

dc.creatorOstojić, Bojana
dc.creatorJensen, Per
dc.creatorSchwerdtfeger, Peter
dc.creatorAssadollahzadeh, B.
dc.creatorBunker, P. R.
dc.date.accessioned2019-01-30T17:24:06Z
dc.date.available2019-01-30T17:24:06Z
dc.date.issued2010
dc.identifier.issn0022-2852
dc.identifier.urihttps://cer.ihtm.bg.ac.rs/handle/123456789/711
dc.description.abstractHypermetallation is a concept that applies to molecules having metal stoichiometries that exceed normal valence, and BeOBe is just one example of such a molecule. Previous ab initio calculations and spectroscopic studies have shown that BeOBe has a linear (1)Sigma(+)(g) ground electronic state and a very low lying (3)Sigma(+)(u) first excited electronic state. As the gas phase infrared spectrum of this molecule is unknown, we simulate such absorption spectra for both of these electronic states. To this end, we calculate the three-dimensional potential energy surfaces 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. This is followed by variational MORBID calculations, using our potential energy and dipole moment surfaces, in order to determine rovibrational term values and to simulate the infrared absorption spectrum of both the singlet and triplet states. We also calculate the dipole polarizability for both states at their equilibrium geometry, as this is of interest for probing the molecule in future beam deflection experiments.en
dc.publisherAcademic Press Inc Elsevier Science, San Diego
dc.relationDeutsche Forschungsgemeinschaft
dc.relationFonds der Chemischen Industrie
dc.relationinfo:eu-repo/grantAgreement/MESTD/MPN2006-2010/142019/RS//
dc.relationMarsden Fund (Wellington)
dc.rightsopenAccess
dc.sourceJournal of Molecular Spectroscopy
dc.subjectBeOBeen
dc.subjectAb initio 3D potential energy surfacesen
dc.subjectRovibrational spectraen
dc.titleThe predicted infrared spectrum of the hyperberyllium molecule BeOBe in its (X)over-tilde(1)Sigma(+)(g) and (a)over-tilde(3)Sigma(+)(u) electronic statesen
dc.typearticle
dc.rights.licenseARR
dcterms.abstractAссадоллахзадех, Б.; Бункер, П. Р.; Остојић, Бојана; Јенсен, Пер; Сцхwердтфегер, П.;
dc.citation.volume263
dc.citation.issue1
dc.citation.spage21
dc.citation.epage26
dc.citation.other263(1): 21-26
dc.citation.rankM22
dc.identifier.doi10.1016/j.jms.2010.06.008
dc.identifier.fulltexthttps://cer.ihtm.bg.ac.rs//bitstream/id/9327/709.pdf
dc.identifier.scopus2-s2.0-77956062953
dc.identifier.wos000281617000003
dc.type.versionpublishedVersion


Документи

Thumbnail

Овај документ се појављује у следећим колекцијама

Приказ основних података о документу