An Ab initio-Based Screening Tool for the Atmospheric Lifetimes of Halon Replacements

Published

May 1, 2000

Author(s)

Robert E. Huie, F Louis, Carlos A. Gonzalez, Michael J. Kurylo III

Abstract

The abstraction of hydrogen atoms by hydroxyl radicals is the determining factor in the tropospheric lifetimes of most saturated organic compounds, including halogenated species containing one or more C-H bonds. The kinetics of these reactions has attracted considerable attention from experimentalists and theoreticians. Ab initio studies on the kinetics of these reactions have been limited, however, and no theoretical study has been published for predicting the kinetic parameters of the reactions involving bromine-containing halomethanes. This is undoubtedly due to the computational difficulties in treating a large electronic system such as associated with bromine. This results in a particularly acute problem for the assessment of the environmental suitability of candidate replacement halons. Thus, we have set about developing a computational tool that will allow the prediction of the reactivity of potential replacements towards the hydroxyl radical.

Proceedings Title

Halon Options Technical Working Conference | | | HOTWC Publications

Conference Dates

May 2-4, 2000

Conference Title

Halon Options Technical Working Conference

Pub Type

Conferences

Keywords

ab initio, computational chemistry, fire suppression, halon, rate constant

Citation

Huie, R. , Louis, F. , Gonzalez, C. and Kurylo, M. (2000), An Ab initio-Based Screening Tool for the Atmospheric Lifetimes of Halon Replacements, Halon Options Technical Working Conference | | | HOTWC Publications (Accessed December 12, 2024)