Structures, stabilities and adiabatic ionization and electron affinity energies of small sulfur clustersS 3-S 5

Abstract

The vertical and adiabatic ionization and electron affinity energies are calculated for the isomers ofS3,S4 andS5. For the existing isomers the structures of several ionic states were optimized using an RHF analytical gradient approach with a subsequent frequency analysis. The many-body effects were taken into account by Green function (for vertical energies) and CI (for vertical and adiabatic energies) techniques. The structural relaxation upon ionization or attachment of an electron is found to be of primary importance to account for the sequence of cationic states or the existence of a positive electron affinity.