Electron attachment to CO2 clusters

摘要: Vertical and adiabatic electron attachment to carbon dioxide clusters (CO2)N (N=2–5) is studied at high ab initio levels of theory. As a first step the geometries neutral anionic CO2 are reexamined. The potential energy surfaces both show many minima, several isomers have been reported so far. Here we present new lowest-energy for tetramer pentamer anion clusters, as well high-level results relative evaporation energies. Electron correlation crucial computed properties, since had make certain compromises about theoretical level in order include larger thorough investigation different methods performed dimer. vertical affinities investigated (CO2)N found be clearly negative; i.e., into valence orbitals leads temporary states. energies these resonances associated autodetachment life...