An ab initio study of the reaction of HOCO radicals with NO_2:Addition/elimination mechanism

Gabriella Poggi; Joseph S. Francisco

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An ab initio study of the reaction of HOCO radicals with NO_2:Addition/elimination mechanism

机译：从头开始研究HOCO自由基与NO_2的反应：加成/消除机理

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The reaction between HOCO and NO_2has been examined using the quadratic configurationinteraction method to locate the transition states and intermediates involved in the reaction. Analysisof the potential energy surface suggest that two possible intermediates are involved: HOC(O)ONOand HOC(O)NO_2. These new species proceed to form the products, HONO+CO_2and HNO_2+CO_2. Reaction channels leading to the formation of CO are energetically noncompetitive withthose yielding CO_2. The lower energy pathways produce HONO+CO_2representing newmechanisms for the formation of HONO, through an exchange of carbon and nitrogen centers.

机译：使用二次构型相互作用方法研究了HOCO和NO_2之间的反应，以定位反应涉及的过渡态和中间体。对势能表面的分析表明涉及两个可能的中间体：HOC（O）ONO和HOC（O）NO_2。这些新物种继续形成产物HONO + CO_2和HNO_2 + CO_2。导致生成CO的反应通道在能量上不具有竞争性，从而产生CO_2。较低的能量路径产生HONO + CO_2，代表通过碳和氮中心的交换形成HONO的新机理。

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《The Journal of Chemical Physics》 |2009年第12期|共8页
作者
Gabriella Poggi; Joseph S. Francisco;
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正文语种 eng
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关键词
reaction; mechanism; elimination;

机译：反应;机理;消除;

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机译：从头开始研究HOCO自由基与NO_2的反应：加成/消除机理
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An ab initio study of the reaction of HOCO radicals with NO_2:Addition/elimination mechanism

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