近几十年来，分子反应动力学在实验和理论方面都得到了繁荣发展。对于较简单的反应，实验和理论可以获得近乎完全一致的动力学图像。关于复杂体系的研究比较罕见。X (X=F、Cl、OH、H) + CH3OH → HX + CH3O/CH2OH反应广泛存在于燃烧、环境、辐射和星际化学中，并扮演重要角色。它们还是有多反应位点和多竞争通道的典型反应。但仍非常缺乏分子动力学方面的研究。本项目拟开展对该系列反应的全面、细致和系统的理论研究。具体包括，筛选和发展适用于该体系的可靠高效的量子化学方法；采用不同神经网络方法构建复杂体系的全维势能面，发展和改进构建方案；计算和研究反应速率常数、同位素效应、反应分支比、模式特异性和键选择效应、立体动力学效应、产物能量和态的分布、产物角度分布，负离子CH3OHX-的光电子能谱，吸引实验专家开展相关实验，进一步丰富和拓展人们对复杂体系化学反应动力学的认识。

In recent decades, the field of molecular reaction dynamics has gained an unprecedentedly prosperous development both theoretically and experimentally. For simple prototypical reactions, experimental measurements and theoretical treatments have led to a nearly complete consistent picture of their dynamics. However, very little experimental or theoretical research has been carried out for complex systems. The reactions between methanol and radicals, X (X=F, Cl, OH, H) + CH3OH → HX + CH3O/CH2OH, are ubiquitous and important in combustion, environment, radiation, and interstellar chemistry. In addition, they present ideal proving grounds to investigate dynamics of multi-site and multi-channel reactions. Unfortunately, relevant investigations, especially on their reaction dynamics, are rare. In this proposal, we outline a comprehensive, detailed, and systematical research plan on their reaction dynamics. In particular, various quantum chemical methods will be compared in order to select a suitable, reliable, and efficient approach for these reactions. Then the full-dimensional highly accurate ab initio-based potential energy surfaces will be developed by various neural network methods, which can be improved and developed in the applications. Various properties will be computed and studied on the surfaces, such as, rate coefficients, kinetics isotope effect, branching ratio, mode specificity and bond selectivity, sterodynamics effects, energy partitioning, populations of the quantum states, and angular distributions of the products, photoelectron spectrum of their anions etc. It is our hope that this project can stimulate relevant experimental investigations. Furthermore, the proposed research is expected to enrich and advance our understanding for the reaction dynamics of the complex reaction systems.