A combination of theoretical chemistry and “action” spectroscopy has become the most
used tool for the exploration of gas-phase molecular ions. In this study, density functional theory
(DFT) calculations were used to test the validity of conclusions drawn from the results of a
matrix-isolation infrared (MI-IR) experiment and develop a modeling method that could be used
for metal-coordinating chlorate ion pairs. That modeling method was then used in comparison
with experimental infrared multiple photon dissociation (IRMPD) spectroscopy to determine the
structures of metal-chlorate anions. In addition to structural information, the effect of the
modeling method on spectral correlation was also investigated. / Thesis (M.S.)--Wichita State University, College of Liberal Arts and Sciences, Dept. of Chemistry
| Identifer | oai:union.ndltd.org:WICHITA/oai:soar.wichita.edu:10057/3300 |
| Date | 05 1900 |
| Creators | Dain, Ryan P. |
| Contributors | Van Stipdonk, Michael J. |
| Publisher | Wichita State University |
| Source Sets | Wichita State University |
| Language | en_US |
| Detected Language | English |
| Type | Thesis |
| Format | xi, 76 p., 1003028 bytes, 1843 bytes, application/pdf, text/plain |
| Rights | Copyright Ryan Patrick Dain, 2010. All rights reserved |
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