HR: 0830h
AN: SA51A-0501    [PDF]
TI: Quantum Mechanical Investigations of H+O$_2$ and O+OH Reactions
AU: Naduvalath, B
EM: naduvala@unlv.edu
AF: Department of Chemistry University of Nevada Las Vegas, 4505 Maryland Parkway, Las Vegas, NV 89154 United States
AU: * Sultanov, R A
EM: sultano2@unlv.edu
AF: Department of Chemistry University of Nevada Las Vegas, 4505 Maryland Parkway, Las Vegas, NV 89154 United States
AB: The reaction O+OH$\to$ H+O$_2$ has received significant attention in connection with OH chemistry in the mesosphere. Its reverse process H+O$_2\to$ OH+O is generally considered to be the most important reaction in combustion chemistry and it is the rate-limiting step in combustion and flame propagation processes. Here, we report quantum mechanical investigations of both processes with an aim of computing accurate values of reaction rate coefficients. The presence of two heavy oxygen atoms and long-range interaction in the O+OH channel make the calculations extremely challenging. We will determine the sensitivity of the rate coefficients to details of the interaction potential by comparing results obtained using two different potential energy surfaces for the HO$_2$ system.
DE: 0300 ATMOSPHERIC COMPOSITION AND STRUCTURE
DE: 0310 Airglow and aurora
DE: 0317 Chemical kinetic and photochemical properties
DE: 0340 Middle atmosphere--composition and chemistry
DE: 0343 Planetary atmospheres (5405, 5407, 5409, 5704, 5705, 5707)
SC: SPA - Aeronomy [SA]
MN: 2003 Fall Meeting