Interatomic Coulombic Decay Theory In Clusters

ICD is a fast radiationless decay process occurring,via electron emission,in a loosely bound atomic or molecular cluster with an innervalence ionized or excited state.In ICD an efficient energy transfer takes place between neighboring monomers.The innervalence hole localized on one of the monomers is filled by an outer-valence electron of the same monomer.The excess energy is transferred to a neighboring monomer and is used to emit one of its outer-valence electrons.then the two positively charged ions occur to the Coulomb repulsion explosion.The interatomic or intermolecular nature of ICD is best reflected by the associated decay width,which shows strong dependence on the distance between the monomers and on the number of neighbors in the cluster.This phenomenon is widespread in various dynamics process of atomic and molecular.the study of ICD process,can not only reveal the atomic structure and test basic theory,but also raise understanding about the microscopic process to promote the development of other related fields,with important application value.On the one hand,We ues the existing computing program about atomic transition and atomic photoionization to get the calculation atomic transition amplitude and the calculation section of atomic photoionization.We bring them into the approximate formula known of ICD to get the relation between the ICD decay width and the nuclear distance.On the other hand,We establish a simplified model of two clusters,in which the system wave function is as the product directly of two isolated atom wave functions.We gain the numerical solution of the electron radial wave function to coordinate each nucleus by the existing program.We use the coordinate transformation to resolve the issue of two centers.We write programs according to the formula for the transition to calculate the relation between the ICD decay width and the nuclear distance.