Density functional theory study of (OCS)2^-

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dc.creatorBilalbegovic, G.
dc.date2007-05-15
dc.date.accessioned2026-07-07T08:10:13Z
dc.date.available2026-07-07T08:10:13Z
dc.descriptionThe structural and electronic properties of the carbonyl sulfide dimer anion are calculated using density functional theory within a pseudopotential method. Three geometries are optimized and investigated: C2v and C2 symmetric, as well as one asymmetric structure. A distribution of an excess charge in three isomers are studied by the Hirshfeld method. In an asymmetric (OCS)2^- isomer the charge is not equally divided between the two moieties, but it is distributed as OCS^{-0.6} OCS^{-0.4}. Low-lying excitation levels of three isomers are compared using the time-dependent density functional theory in the Casida approach.
dc.descriptionpdf (included all figures): http://www.phy.hr/~goranka/Research/ocs.pdf
dc.identifierhttps://arxiv.org/abs/0705.2159
dc.identifierhttp://arxiv.org/abs/0705.2159
dc.identifierChemical Physics Letters 441 (2007) 309-313
dc.identifierdoi:10.1016/j.cplett.2007.05.047
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/131764
dc.subjectMaterials Science
dc.subjectAtomic and Molecular Clusters
dc.subjectChemical Physics
dc.titleDensity functional theory study of (OCS)2^-
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