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dc.creatorOstojić, Bojana
dc.creatorSchwerdtfeger, P.
dc.creatorBunker, P. R.
dc.creatorJensen, Per
dc.date.accessioned2019-01-30T17:49:24Z
dc.date.available2019-01-30T17:49:24Z
dc.date.issued2016
dc.identifier.issn0022-2852
dc.identifier.urihttp://cer.ihtm.bg.ac.rs/handle/123456789/1904
dc.description.abstractWe present the results of ab initio calculations for the lower electronic states of the Group 15 (pnictogen) dihydrides, SbH2 and BiH2. For each of these molecules the two lowest electronic states become degenerate at linearity and are therefore subject to the Renner effect. Spin-orbit coupling is also strong in these two heavy-element containing molecules. For the lowest two electronic states of SbH2, we construct the three dimensional potential energy surfaces and corresponding dipole moment and transition moment surfaces by multi-reference configuration interaction techniques. Including both the Renner effect and spin-orbit coupling, we calculate term values and simulate the rovibrational and rovibronic spectra of SbH2. Excellent agreement is obtained with the results of matrix isolation infrared spectroscopic studies and with gas phase electronic spectroscopic studies in absorption. For the heavier dihydride BiH2 we calculate bending potential curves and the spin-orbit coupling constant for comparison. For SbH2 we further study the local mode vibrational behavior and the formation of rovibronic energy level clusters in high angular momentum states.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.relation.isversionofhttps://cer.ihtm.bg.ac.rs/handle/123456789/4311
dc.rightsrestrictedAccess
dc.sourceJournal of Molecular Spectroscopy
dc.subjectSbH2en
dc.subjectBiH2en
dc.subjectAb initio 3D potential energy surfacesen
dc.subjectRenner effecten
dc.subjectSpin-orbit couplingen
dc.subjectRovibrational spectraen
dc.subjectLocal mode vibrationsen
dc.subjectRovibronic energy level clusteringen
dc.titleAn ab initio study of SbH2 and BiH2: The Renner effect, spin-orbit coupling, local mode vibrations and rovibronic energy level clustering in SbH2en
dc.typearticle
dc.rights.licenseARR
dcterms.abstractБункер, П. Р.; Јенсен, Пер; Остојић, Бојана; Сцхwердтфегер, П.;
dc.citation.volume330
dc.citation.spage130
dc.citation.epage141
dc.citation.other330: 130-141
dc.citation.rankM22
dc.description.otherThe peer-reviewed version: [https://cer.ihtm.bg.ac.rs/handle/123456789/4311]
dc.identifier.doi10.1016/j.jms.2016.03.004
dc.identifier.rcubConv_3650
dc.identifier.scopus2-s2.0-85003516089
dc.identifier.wos000390634600017
dc.type.versionpublishedVersion


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