Density functional theory study of (OCS)2^-
Materials Science
2007-06-16 v1 Atomic and Molecular Clusters
Chemical Physics
Abstract
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.
Cite
@article{arxiv.0705.2159,
title = {Density functional theory study of (OCS)2^-},
author = {G. Bilalbegovic},
journal= {arXiv preprint arXiv:0705.2159},
year = {2007}
}