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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Dependence of the Four-Atom Reaction HBr plus OH - Br + H2O on Temperatures between 20 and 2000 K
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Dependence of the Four-Atom Reaction HBr plus OH - Br + H2O on Temperatures between 20 and 2000 K

机译：四原子反应HBr + OH-> Br + H2O对20至2000 K温度的依赖性

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摘要

A quasiclassical trajectory method is used to study the temperature dependence of HBr + OH -> Br + H2O using analytic forms of two-, three-, and four-body and long-range interaction potentials. Below 300 K, the reaction is attraction-driven and occurs through formation of a collision complex BrH center dot center dot center dot OH, which is sufficiently long-lived to enhance H atom tunneling. Strong negative temperature dependence of the complex-mode rate is found between 20 and 300 K, consistent with experimental data reported by various authors. Above 300 K, the reaction occurs primarily through a direct-reaction mechanism. The sum of the complex- and direct-mode rates is shown to describe the reaction over the wide range 202000 K. The primary kinetic isotope effect is nearly constant with the normal H reaction faster by a factor of similar to 1.7 over the entire temperature range. The product energy distribution in vibration, rotation, and translation at 300 K is found to be 48, 8, and 44%, respectively. The 1:1 resonance leads to efficient flow of energy between the stretching modes. Less than a quarter of the H2O vibrational energy deposits in the bending mode through intramolecular flow from the two stretching modes.
机译：使用准经典轨迹方法，利用二体，三体和四体以及远距离相互作用势的解析形式来研究HBr + OH-> Br + H2O的温度依赖性。低于300 K，该反应受吸引驱动，并通过形成碰撞复合物BrH中心点中心点中心点OH发生，该化合物的寿命足够长以增强H原子隧穿。在20至300 K之间发现了复杂模式速率的强烈负温度依赖性，这与不同作者报告的实验数据一致。高于300 K，反应主要通过直接反应机理发生。显示了复模速率和直接模速率的总和，以描述在202000 K的宽范围内的反应。在整个温度范围内，与正常H反应相比，主要动力学同位素效应几乎恒定，其倍数接近1.7。 。发现在300 K的振动，旋转和平移下的产物能量分布分别为48％，8％和44％。 1：1共振导致拉伸模式之间能量的有效流动。在弯曲模式下，通过来自两个拉伸模式的分子内流动，不到四分之一的H2O振动能沉积。

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