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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Methanesulfinic Acid Reaction with OH:Mechanism,Rate Constants,and Atmospheric Implications
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Methanesulfinic Acid Reaction with OH:Mechanism,Rate Constants,and Atmospheric Implications

机译：甲亚磺酸与OH的反应：机理，速率常数和大气意义

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摘要

The mechanism for the atmospheric oxidation of methanesulfinic acid (MSIA) has been studied.This is the first theoretical study of the reaction between MSIA and the OH radical.All the possible channels in this reaction have been studied theoretically,and their corresponding rate constants have been evaluated under the variational transition-state theory (VTST) formalism.Two different products can be formed:the CH3S(O)2 radical (which had been experimentally proposed as the only one),and sulfurous acid (H2SO3).The CH3S(O)2 radical can be formed directly or can form via an intermediate adduct,which yields to the radical through the elimination of a water molecule.For the first time,it is theoretically demonstrated that SO2 is formed in the addition channel of the DMS + OH reaction.The consequences of this result in the interpretation of the T-dependence of the SO4~(2-)/MSA (methanesulfonic acid) quocient are analyzed.The competition between the unimolecular dissociation of the CH3S(O)2 radical and OH-addition to yield MSA is proposed as one of the possible multiple branching points (along the DMS + OH degradation scheme) influencing the T-dependence of the SO4~(2-)/MSA relation.
机译：研究了甲烷亚磺酸（MSIA）在大气中的氧化机理。这是对MSIA与OH自由基反应的第一个理论研究。从理论上研究了该反应中所有可能的通道，并给出了相应的速率常数。可以用变分过渡态理论（VTST）形式主义进行评估。可以形成两种不同的产物：CH3S（O）2自由基（实验上被认为是唯一的）和亚硫酸（H2SO3）。 O）2自由基可以直接形成，也可以通过中间加合物形成，通过消除水分子而生成自由基。理论上首次证明在DMS +的加成通道中形成了SO2 OH反应。分析了此结果对SO4〜（2-）/ MSA（甲磺酸）的T依赖性的解释的影响.CH3S（O）2 r的单分子解离之间的竞争有人提出将苯磺酸和OH加成生成MSA作为影响SO4〜（2-）/ MSA关系的T依赖性的可能的多个分支点之一（沿着DMS + OH降解方案）。

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