臭氧分解
化学
支化(高分子化学)
能量学
动力学
激进的
臭氧
计算化学
动能
化学动力学
热力学
反应机理
大气化学
分枝分数
光化学
物理化学
有机化学
原子物理学
催化作用
物理
量子力学
作者
Matthias Olzmann,Elfi Kraka,Dieter Cremer,Roland Gutbrod,Stefan Andersson
摘要
A detailed kinetic analysis of the complex reaction systems arising from the ozonolysis of C2H4 and (CH3)2CC(CH3)2 (TME), respectively, is carried out, using master equations and statistical rate theory. The thermochemical as well as the molecular data required are obtained from CCSD(T)/TZ2P and B3LYP/DZP calculations. It is shown that the primary ozonides are not collisionally stabilized under atmospheric conditions. In the reaction sequence for O3 + TME, the same is true for CH2C(CH3)OOH formed from (CH3)2COO, which completely dissociates to give OH radicals. However, in this system, a pressure dependence is predicted for the relative branching fractions of the reactions of the Criegee intermediate. Under atmospheric conditions, for both examples, the product yields obtained are in reasonable agreement with experimental results.
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