Degree Type

Dissertation

Date of Award

2011

Degree Name

Doctor of Philosophy

Department

Chemistry

First Advisor

Mark S. Gordon

Abstract

A challenging area of computational chemistry is the treatment of chemical systems that exhibit multi-configurational behavior. This thesis focuses on a multi-configurational self-consistent field treatment of Si(100) surface clusters, the development of a multi-reference second-order perturbation theory involving the Occupation Restricted Active Space wavefunction, and the diffusion of gallium adatom and dimer on the Si(100)-2x1 reconstructed surface. Whether Kohn-Sham orbitals can be used to understand electronic spectra is assessed. The Fragment Molecular Orbital method is also applied to assess its suitability for understanding the electronic structure of mesoporous silica nanoparticles.

DOI

https://doi.org/10.31274/etd-180810-2320

Copyright Owner

Luke Roskop

Language

en

Date Available

2012-04-30

File Format

application/pdf

File Size

166 pages

Included in

Chemistry Commons

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