Study of electronic transitions by interatomic Coulombic decay in neon dimer

Abstract

The energies involved in the interatomic Coulombic decay (ICD) in neon dimer are discussed through the molecular orbital formalism. This recent type of transition, emerges from the ionization of inner layers associated with weakly bound molecular complexes or clusters, also known as van der Waals systems. First, we will describe the ICD process, and then we will demonstrate how a formal relation among the energies can be obtained in the process. We have carried out an ab initio calculation to measure the involved electronic energy states, and to predict the final energy process, which corresponds to the energy of the fragment pair Ne +(2p −1), called kinetic energy release (KER), and the energy of the emitted ICD electron. The values obtained have been compared with those of other theoretical results and the first experimental data reported in the literature.