非绝热动力学研究对于理解许多光物理、光化学以及光生物过程至关重要。由于非绝热过程涉及不同电子态之间的跃迁，导致波恩-奥本海默近似失效，对非绝热过程进行精确理论描述极具挑战。羟甲基自由基 (CH2OH) 1,2,3^2A态之间存在多重锥形交叉，是研究非绝热动力学的理想体系,特别是锥形交叉的动力学效应。锥形交叉与许多分子的光化学性质息息相关。尽管许多理论和实验工作者都致力于研究羟甲基的非绝热光解和异构化过程，但是不同电子态羟甲基的解离机制目前尚不清楚，理论计算与实验测量的分歧依然存在。本项目拟通过实施MPI+OPENMP混合并行方案和角动量耦合优化技术，将全维量子波包方法用于研究五原子分子体系羟甲基的非绝热解离动力学，解析1,2,3^2A态之间沿着OH解离坐标与CH解离坐标的多重锥形交叉对羟甲基解离过程的影响，解释实验观察到的非绝热动力学现象，揭示不同电子态羟甲基的解离机制。

Nonadiabatic dynamics plays a vital role in understanding many photophysical, photochemical and photobiological processes. As nonadiabatic processes involve nonadiabatic transitions between different electronic states, the Born-Oppenheimer approximation breaks down. Thus, the exact theoretical description of nonadiabatic processes is very challenging. The hydroxymethyl radical (CH2OH) is an ideal system to study nonadiabatic dynamics as there exist multiple conical intersections among the 1,2,3^2A electronic states. The conical intersections are closely linked with the photochemical properties of many molecules. Although there have been lots of theoretical and experimental studies on its nonadiabatic photodissociation and isomerization dynamics, it is still unclear how the electronically excited hydroxymethyl radical dissociates. In this project, the full-dimensional quantum wave packet method is for the first time applied to study the nonadiabatic photodissociation dynamics of the penta-atomic CH2OH by implementing a hybrid MPI+OPENMP parallel algorithm and a truncation scheme of the coupled angular momentum basis. Much attention will be paid to the effect of different conical intersections along the dissociation coordinates OH and CH among the 1,2,3^2A electronic states of CH2OH on the dissociation processes. We aim to explain the nonadiabatic behavior observed in the experiment and to unveil the dissociation mechanism of the electronically excited hydroxymethyl radical.