Density functional theory study of (OCS)2^-

Details Density functional theory study of (OCS)2^- Density functional theory study of (OCS)2^-

2007-05-15

arxiv.org/abs/0705.2159v1

Chemical Physics Letters 441 (2007) 309-313

Physics

Condensed Matter

Materials Science

pdf (included all figures): http://www.phy.hr/~goranka/Research/ocs.pdf

Scientific paper

10.1016/j.cplett.2007.05.047

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 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.

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