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Record Details

Record 11 of 2101
Ab Initio Studies of Stratospheric Ozone Depletion Chemistry
Author and Affiliation:
Lee, Timothy J.(NASA Ames Research Center, Moffett Field, CA United States)
Head-Gordon, Martin(California Univ., Dept. of Chemistry, Berkeley, CA United States)
Langhoff, Stephen R. [Technical Monitor]
Abstract: An 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.
Publication Date: Jan 01, 1995
Document ID:
20020034936
(Acquired Apr 05, 2002)
Subject Category: ENVIRONMENT POLLUTION
Document Type: Preprint
Meeting Information: Molecular Quantum Mechanics: Methods and Applications; 3-7 Sep. 1995; Cambridge; United Kingdom
Contract/Grant/Task Num: RTOP 232-01-04
Financial Sponsor: NASA Ames Research Center; Moffett Field, CA United States
Organization Source: NASA Ames Research Center; Moffett Field, CA United States
Description: 1p; In English
Distribution Limits: Unclassified; Publicly available; Unlimited
Rights: No Copyright
NASA Terms: STRATOSPHERE; OZONE DEPLETION; MOLECULAR STRUCTURE; CHEMICAL COMPOSITION; ATMOSPHERIC CHEMISTRY; QUANTUM CHEMISTRY; VIBRATIONAL SPECTRA; ELECTRONIC SPECTRA; THERMAL STABILITY
Availability Source: Other Sources
Availability Notes: Abstract Only
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