The chemistry and dynamics of our atmosphere are complex and diverse. A plethora of different chemical reactions are thought to be important, of which only some are known, and even less are well understood. Many of these atmospheric reactions involve highly reactive or unstable trace species, which can be difficult to study experimentally. However, the advancement of computational methods and hardware now make it possible to investigate these chemical species theoretically to an accuracy that is useful for atmospheric chemistry. In this thesis, we have applied modern electronic structure methods to some prototypical hydrogen bonded complexes and sulfonic acid derivatives to better understand the roles of these trace species in the atmosphere. We have calculated fundamental and overtone vibrational spectra, electronic absorption spectra, and reaction energetics with high level ab initio methods. Where possible, we compare our calculated results to experiment and in the absence of experimental data we suggest that our theoretical findings may be of use to atmospheric modelers.
| Identifer | oai:union.ndltd.org:ADTP/197590 |
| Date | January 2008 |
| Creators | Lane, Joseph Robert, n/a |
| Publisher | University of Otago. Department of Chemistry |
| Source Sets | Australiasian Digital Theses Program |
| Language | English |
| Detected Language | English |
| Rights | http://policy01.otago.ac.nz/policies/FMPro?-db=policies.fm&-format=viewpolicy.html&-lay=viewpolicy&-sortfield=Title&Type=Academic&-recid=33025&-find), Copyright Joseph Robert Lane |
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