Hartree-Fock electronic structure calculations for free atoms and immersed atoms in an electron gas Public Deposited

http://ir.library.oregonstate.edu/concern/graduate_thesis_or_dissertations/rx913s55j

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  • Electronic structure calculations for free and immersed atoms are performed in the context of unrestricted Hartree-Fock Theory. Spherical symmetry is broken, lifting degeneracies in electronic configurations involving the magnetic quantum number. Basis sets, produced from density functional theory, are then explored for completeness. Comparison to spectroscopic data is done by a configurational interaction of the appropriate L and S symmetry. Finally, a perturbation technique by Lowdin is used to couple the bound atomic states to a neutral, uniform background electronic gas (jellium).
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