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Ab Initio Studies of Stratospheric Ozone Depletion ChemistryAn overview of the current understanding of ozone depletion chemistry, particularly with regards the formation of the so-called Antarctic ozone hole, will be presented together with an outline as to how ab initio quantum chemistry can be used to further our understanding of stratospheric chemistry. The ability of modern state-of-the art ab initio quantum chemical techniques to characterize reliably the gas-phase molecular structure, vibrational spectrum, electronic spectrum, and thermal stability of fluorine, chlorine, bromine and nitrogen oxide species will be demonstrated by presentation of some example studies. The ab initio results will be shown to be in excellent agreement with the available experimental data, and where the experimental data are either not known or are inconclusive, the theoretical results are shown to fill in the gaps and to resolve experimental controversies. In addition, ab initio studies in which the electronic spectra and the characterization of excited electronic states of halogen oxide species will also be presented. Again where available, the ab initio results are compared to experimental observations, and are used to aid in the interpretation of experimental studies.
Document ID
20020034936
Acquisition Source
Ames Research Center
Document Type
Preprint (Draft being sent to journal)
Authors
Lee, Timothy J.
(NASA Ames Research Center Moffett Field, CA United States)
Head-Gordon, Martin
(California Univ. Berkeley, CA United States)
Langhoff, Stephen R.
Date Acquired
August 20, 2013
Publication Date
January 1, 1995
Subject Category
Environment Pollution
Meeting Information
Meeting: Molecular Quantum Mechanics: Methods and Applications
Location: Cambridge
Country: United Kingdom
Start Date: September 3, 1995
End Date: September 7, 1995
Funding Number(s)
PROJECT: RTOP 232-01-04
Distribution Limits
Public
Copyright
Work of the US Gov. Public Use Permitted.

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