Density functional theory study of ð OCS Þ 2
نویسنده
چکیده
The 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 ðOCSÞ 2 isomer the charge is not equally divided between the two moieties, but it is distributed as OCS 0.6 Æ OCS . Low-lying excitation levels of three isomers are compared using the time-dependent density functional theory in the Casida approach. 2007 Elsevier B.V. All rights reserved.
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The 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 ...
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