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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Master Equation Models for the Pressure- and Temperature-Dependent Reactions HO + NO_2→HONO_2 and HO + NO_2→HOONO
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Master Equation Models for the Pressure- and Temperature-Dependent Reactions HO + NO_2→HONO_2 and HO + NO_2→HOONO

机译：与压力和温度有关的反应HO + NO_2→HONO_2和HO + NO_2→HOONO的主方程模型

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Data for the reactions between OH and NO_2 have been modeled using a multiwell, multichannel master equation approach. In this work, new ab initio quantum chemical results for cis-cis- and trans-perp-HOONO at the QCISD(T)/cc-pVDZ level are used with the multiple-well, multiple-channel master equation approach in order to model the data between 220 and 430 K in both He and N2. The results are in good agreement with the experimental data over the entire ranges of temperature and pressure. The contribution from HOONO is evaluated for the experimental conditions. It is also evaluated for the conditions described by the U.S. Standard Atmosphere (1976). Although the HONO_2 pathway dominates over all atmospheric conditions, up to ～20% of the reaction is predicted to yield HOONO near the tropopause. If the atmospheric fate of HOONO is different than that of HONO_2, this can affect atmospheric chemistry models.
机译：OH和NO_2之间反应的数据已使用多孔多通道主方程法建模。在这项工作中，将QCISD（T）/ cc-pVDZ水平的顺式-顺式和反式-per-HOONO从头算量子化学结果与多孔多通道主方程方法结合使用，以便进行建模He和N2中220 K和430 K之间的数据。结果与在整个温度和压力范围内的实验数据高度吻合。在实验条件下评估了HOONO的贡献。还针对美国标准大气（1976）描述的条件进行评估。尽管HONO_2途径在所有大气条件下均占主导地位，但预计约20％的反应会在对流层顶附近产生HOONO。如果HOONO的大气命运与HONO_2的大气命运不同，则可能会影响大气化学模型。

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