Electronic and Structural Properties of Rare Gas Cation Clusters

• Main Author: Gascon, Jose Alejandro
• Other Authors: David Spivak
• Format: Others
• Language: en
• Published: LSU 2002
• Subjects: Chemistry
• Online Access: http://etd.lsu.edu/docs/available/etd-0710102-184016/

We study structure and ground and excited state properties of rare gas cation clusters, Rg⁺_N, for N=3-60. The main goal is to understand how the positive charge is delocalized over the cluster and the relationship between cluster geometry and delocalization. He⁺_N, Ar⁺_N, and Xe⁺_N are selected as representatives of the rare gas elements. We perform Monte Carlo simulations to obtain finite temperature properties of the energy spectrum. The Hamiltonian of the system is based on a semi-empirical model whose parameters are obtained through the fitting of experimental and calculated properties such as bond length and dissociation energy of small clusters (N < 6). Since rare gas cation clusters are formed by closed shell atoms with one electron deficiency, the Hamiltonian is constructed within a hole (electron deficiency) formalism, resulting in a single particle model. In addition, our model can treat polarization and dispersion energies as a many-body interaction which is very important for small clusters. We compare our results with experiments through calculations of photoabsorption cross section and magic numbers.