Degree Type

Dissertation

Date of Award

2008

Degree Name

Doctor of Philosophy

Department

Chemistry

First Advisor

Mark Gordon

Second Advisor

Mark Gordon

Third Advisor

Amy Andreotti

Abstract

Accurate vibrational frequencies were calculated using the vibrational self-consistent field method (VSCF). The effect of anharmonicity of calculated frequencies on thermodynamic properties, such as entropy, was explored. The developments of the VSCF method were introduced in the manner in which potential energy surface (PES) is being generated. The comparison of harmonic, scaled harmonic and anharmonic frequencies, was made. Furthermore, the computing of a PES within the VSCF method was coarse-grain parallelized in order to enable calculations on bigger molecules. Finally, the work conducted on the reaction mechanism of the industrially important process of production of H2O2 catalyzed by gold nanoparticles is presented.

DOI

https://doi.org/10.31274/rtd-180813-16974

Publisher

Digital Repository @ Iowa State University, http://lib.dr.iastate.edu/

Copyright Owner

Bosiljka Njegic

Language

en

Proquest ID

AAI3337381

OCLC Number

318788561

ISBN

9780549923961

File Format

application/pdf

File Size

115 pages

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