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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Reactions of HOCl + HCl + nB_2O and HOCl + HBr + nH_2O
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Reactions of HOCl + HCl + nB_2O and HOCl + HBr + nH_2O

机译：HOCl + HCl + nB_2O与HOCl + HBr + nH_2O的反应

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摘要

We present reaction rates for the conversion of HOCl by HCl and HBr into Cl_2 and BrCl, respectively, supported by n = 0, 1, 2, and 3 water molecules. The reaction rates were determined using canonical, variational transition-state theory including tunneling corrections for motion along the reaction coordinate. Whereas the potential energy surface between reactants, transition state, and products was generated with the hybrid density functional theory B3LYP/6-31+G(d), the reaction barrier was determined with the recently developed MPW1K/6-31+G(d,p) hybrid density functional theory, a method that was especially designed to evaluate reaction barriers. Within the used density functional theory framework, the reaction rates of HOCl with HBr are several orders of magnitude higher than the reaction rates with HCl. On ice-like clusters, both types of reactions proceed faster by several orders of magnitude than in the gas phase or when supported by only one or two water molecules. Knowledge of the reaction rates is importance in estimating which reaction will occur under stratospheric condition in the course of ozone depletion.
机译：我们提出了由n = 0、1、2和3个水分子支持的HCl和HBr将HOCl分别转化为Cl_2和BrCl的反应速率。使用规范的变分过渡态理论（包括沿反应坐标运动的隧穿校正）确定反应速率。反应物，过渡态和产物之间的势能面是通过杂化密度泛函理论B3LYP / 6-31 + G（d）生成的，而反应势垒是通过最近开发的MPW1K / 6-31 + G（d ，p）混合密度泛函理论，一种专门设计用于评估反应障碍的方法。在使用的密度泛函理论框架内，HOCl与HBr的反应速率比与HCl的反应速率高几个数量级。在类冰簇上，两种类型的反应都比气相中或仅由一个或两个水分子支持时进行的反应快几个数量级。了解反应速率对于估算在臭氧消耗过程中在平流层条件下会发生哪个反应非常重要。

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