Identifier
etd-0710102-184016
Degree
Doctor of Philosophy (PhD)
Department
Chemistry
Document Type
Dissertation
Abstract
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.
Date
2002
Document Availability at the Time of Submission
Release the entire work immediately for access worldwide.
Recommended Citation
Gascon, Jose Alejandro, "Electronic and structural properties of rare gas cation clusters" (2002). LSU Doctoral Dissertations. 913.
https://repository.lsu.edu/gradschool_dissertations/913
Committee Chair
Randall Hall
DOI
10.31390/gradschool_dissertations.913