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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >A Full-Dimensional Potential Energy Surface and Dynamics of the Multichannel Reaction between H and HO2
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A Full-Dimensional Potential Energy Surface and Dynamics of the Multichannel Reaction between H and HO2

机译：H和HO2之间的多通道反应的全维势能表面和动态

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摘要

In addition to its vital significance in combustion and atmospheric chemistry, the reaction between H′ and HO_(2) on the ground triplet state represents a prototype with multiple product channels, including H_(2) + O_(2), OH + OH, O + H_(2)O, and H + H′O_(2). In this work, a full-dimensional accurate potential energy surface (PES) for the title reaction was developed to provide reliable descriptions for all dynamically relevant regions. Using this PES, we adopted the quasi-classical trajectory approach to study the corresponding reaction dynamics, including the reactivity of each product channel and the associated product branching ratio, the product energy distributions, product angular distributions, and associated microscopic mechanisms. For representing distributions of the product energies, such as product translational energy as well as product rotational and vibrational energies, both the traditional histogram and the kernel density estimation (KDE) methods were used and compared. It seems that the features of the resulting distributions in this work are very similar to each other among different methods. The KDE method is suggested for statistics, particularly for those populations with small oscillations in the histogram plot.
机译：除了其在燃烧和大气化学中的重要意义外，H′和HOu2在基态三重态上的反应代表了一个具有多个产物通道的原型，包括Hu2）+Ou2、OH+OH、O+Hu2）O和H+H′Ou2。在这项工作中，为标题反应开发了全维精确势能面（PES），以便为所有动态相关区域提供可靠的描述。利用该PES，我们采用准经典轨迹方法研究了相应的反应动力学，包括每个产物通道的反应性和相关的产物分支比、产物能量分布、产物角分布以及相关的微观机制。为了表示产物能量的分布，例如产物平动能、产物转动能和振动能，使用了传统的直方图和核密度估计（KDE）方法，并进行了比较。在不同的方法中，这项工作中得到的分布的特征似乎非常相似。建议使用KDE方法进行统计，尤其是对于柱状图中波动较小的种群。

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