Degree Type

Dissertation

Date of Award

2010

Degree Name

Doctor of Philosophy

Department

Chemistry

First Advisor

Mark S. Gordon

Abstract

The dissertation consists of the development and application of QM/MM methods to study the solvation effects and surfaces. The dissertation illustrates the methodology of the interface of the EFP method with the configuration interaction with single excitations (CIS) method to study solvent effects in excited states. The solvation effects have been studied on the adiabatic electron affinity of the hydroxyl radical in aqueous solution and in micro-solvated clusters using a QM/EFP method. A hybrid QM/MM embedded cluster model (SIMOMM) has been implemented to study the etching and diffusion of atomic oxygen on a reconstructed Si(100)-2X1 surface. The potential energy surface and activation energy barriers for the etching and the diffusion process have been calculated using highly correlated levels of theory. The application of the QM/EFP method has also been elucidated towards the understanding of the aqueous ionization potential of Na atom.

DOI

https://doi.org/10.31274/etd-180810-723

Copyright Owner

Pooja Arora

Language

en

Date Available

2012-04-30

File Format

application/pdf

File Size

166 pages

Included in

Chemistry Commons

Share

COinS