dc.creator | Ostojić, Bojana | |
dc.creator | Bunker, P. R. | |
dc.creator | Schwerdtfeger, Peter | |
dc.creator | Gertych, Artur | |
dc.creator | Jensen, Per | |
dc.date.accessioned | 2019-01-30T17:32:29Z | |
dc.date.available | 2019-01-30T17:32:29Z | |
dc.date.issued | 2012 | |
dc.identifier.issn | 0022-2860 | |
dc.identifier.uri | https://cer.ihtm.bg.ac.rs/handle/123456789/1100 | |
dc.description.abstract | This 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.publisher | Elsevier | |
dc.relation | info:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172001/RS// | |
dc.relation | Alexander von Humboldt Foundation (Germany) | |
dc.relation | Marsden Fund (Wellington) | |
dc.relation | German Academic Exchange Service (DAAD) | |
dc.relation | International Mobility Fund (Wellington) | |
dc.relation | Deutsche Forschungsgemeinschaft | |
dc.relation | Fonds der Chemischen Industrie | |
dc.rights | restrictedAccess | |
dc.source | Journal of Molecular Structure | |
dc.subject | CaOCa | en |
dc.subject | Ab initio 3D potential energy surfaces | en |
dc.subject | Rovibronic spectra | en |
dc.title | The 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.type | article | |
dc.rights.license | ARR | |
dcterms.abstract | Јенсен, Пер; Остојић, Бојана; Бункер, П. Р.; Гертyцх, Aртур; Сцхwердтфегер, П.; | |
dc.citation.volume | 1023 | |
dc.citation.spage | 101 | |
dc.citation.epage | 107 | |
dc.citation.other | 1023: 101-107 | |
dc.citation.rank | M23 | |
dc.identifier.doi | 10.1016/j.molstruc.2012.03.048 | |
dc.identifier.scopus | 2-s2.0-84864586010 | |
dc.identifier.wos | 000308971900019 | |
dc.type.version | publishedVersion | |