The Calculation of Rate Constants of Reactions O（³P） Atom and Alcohol Molecules Using Transition-State Theory

Using transition-state theory, we calculated the rate constants of reactions O（³P） atom and alcohol molecules to extrapolate the experimentally measured results to temperature range 200—2000K in order to use these data in study of atmospheric and combustion processes. Then the calculated results are fitted to three parameters Arrhenius expressions as follows. 1. CH₃OH k₁（T）=4.80×10^-19T^2.71exp(-3.63kcal.mol^-1/RT) 2. C₂H₅OH k₂（T）=1.27×10^-19T^2.88exp(-2.97kcal.mol^-1/RT) 3. i-C₃H₇OH k₃（T）=2.38×10^-23T^3.99exp(-0.44kcal.mol^-1/RT) 4.n-C₃H₇OH k₄（T）=5.06×10^-20T^3.00exp(-1.7kcal.mol^-1/RT) 5. n-C₄H₉OH k₅（T）=9.70×10^-21T^3.20exp(-0.58kcal.mol^-1/RT) 6. t-C₅H₁₁OH k₆（T）=9.01×10^-20T^2.97/sup>exp(-2.25kcal.mol^-1/RT) 7. i-C₅H₁₁OH k₇（T）=6.11×10^-25T^4.44/sup>exp(-1.65kcal.mol^-1/RT)