基于GPUs的三原子碰撞量子态态动力学非绝热效应研究

项目名称： 基于GPUs的三原子碰撞量子态态动力学非绝热效应研究

项目编号： No.11504206

项目类型： 青年科学基金项目

立项/批准年度： 2016

项目学科： 数理科学和化学

项目作者： 赵娟

作者单位： 山东交通学院

项目金额： 20万元

中文摘要： 自旋-轨道耦合引起的非绝热跃迁对化学反应的量子态态动力学有着重要的影响。目前，随着计算机水平的提高和理论方法的发展，人们对化学反应动力学规律的认识已经深入到量子态分辨的层次，但由于受到计算速度和容量的限制，关于量子态分辨的非绝热过程的理论研究尚未广泛开展。本项目就是基于高效的Graphics Processing Units （GPUs）量化计算程序，研究三原子体系的态态非绝热过程。通过比较分析H+H2的非绝热积分截面，得出利用GPU程序正确处理态态非绝热问题的方法。在此基础上，深入研究具有深势阱结构的三原子体系的态态非绝热过程，揭示微观反应机制。同时，研究以上体系非绝热反应过程中的同位素效应。本项目的研究将给出一系列有深势阱的三原子体系的量子态态动力学信息，揭示这类反应的非绝热动力学规律，为其它类似反应的非绝热动力学性质的研究提供重要理论依据和参考，并为相关的实验结果提供合理的理论解释。

中文关键词： 反应动力学；含时波包方法；态态反应散射；非绝热效应；自旋-轨道耦合

英文摘要： Nonadiabatic transitions of chemical reaction caused by spin-orbit coupling have a significant effect on the quantum state-to-state dynamics. In recent years, with the development of computer hardware and software, and also the advance of numerical analysis method, it has been a fact that the understanding of chemical reaction kinetics is deeply into the quantum state level, but due to the limitation of computing speed and computing capacity, the theoretical research of the quantum state-resolved nonadiabatic process has not been widely carried out. In this project, based on the efficient Graphics Processing Units (GPUs) quantitative calculation procedures, the nonadiabatic dynamics process of the triatomic collision system will be studied. Through calculating and comparative analyzing the nonadiabatic integral cross sections of H+H2 reaction, we will obtain the method of correctly using GPU quantitative calculation procedures to deal with the state-to-state nonadiabatic problem. On this basis, we will further study the state-to-state nonadiabatic process of the triatomic system having deep potential well and reveal the macroscopic reaction mechanism. At the same time, we will study the isotope effect in the nonadiabatic reaction process of the above system. This project aims at giving a number of quantum state-to-state dynamics information of the triatomic reaction systems having deep potential well to reveal the nonadiabatic dynamics rules, which may help to analyze the nonadiabatic dynamics properties of other similar chemical reaction systems and provide reasonable theoretical explanation for the related experimental results.

英文关键词： Reaction dynamics;Time-dependent wave-packet method;state-to-state reactive scattering;Nonadiabatic effect;spin-prbit coupling