Isomerization of the methoxy radical revisited: the impact of water dimers.
Isomerization of the methoxy radical revisited: the impact of water dimers.
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DOI：
10.1039/c6cp04544h
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发表时间：
2016-10
期刊：
影响因子：
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通讯作者：
Pradeep Kumar;P. Biswas;Biman Bandyopadhyay
中科院分区：
文献类型：
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作者：
Pradeep Kumar;P. Biswas;Biman Bandyopadhyay
在MP2和CCSD（T）水平上的研究表明，在对流层低层，水二聚体可以与甲酸和硫酸竞争催化甲氧基自由基的异构化反应。水催化反应的速率系数表现出相反的温度依赖性的酸催化反应，他们被发现在确定这些催化剂在不同的大气条件下的相对影响发挥了重要作用。
Investigations carried out at MP2 and CCSD(T) levels of theory show that water dimers can compete with formic and sulfuric acids in catalyzing the isomerization of methoxy radicals in the lower troposphere. The rate coefficients for water catalyzed reactions showed opposite temperature dependence to that of acid catalyzed reactions and they were found to play an important role in determining the relative impacts of these catalysts under different atmospheric conditions.