Density functional theory study of (OCS)2^-

TL;DR

This study uses density functional theory to analyze the structural and electronic properties of the (OCS)2^- anion, exploring different geometries and charge distributions to understand its electronic excitations.

Contribution

It provides a detailed computational analysis of the (OCS)2^- anion's geometries, charge distribution, and excitation spectra using advanced DFT methods.

Findings

Asymmetric isomer shows uneven charge distribution

Three stable geometries identified and characterized

Excitation levels compared across isomers

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.