高精度势能面的构建和量子散射动力学的精确计算一直是分子反应动力学理论模拟不可或缺的两部分。对于三原子分子反应，其势能面普遍存在锥形交叉，导致BO近似失效，因此绝热动力学计算需要考虑GP效应，目前人们主要研究H3及其同位素体系的GP效应。相较于H3体系而言，H3+最低三重态体系是研究GP效应的绝佳体系，其势能面中存在的势阱使波包能以更大几率的围绕锥形交叉运动，导致明显的GP效应，便于理论研究和实验观测。但是目前该体系的非绝热势能面仍然缺失，几何相位研究也是极度贫乏。本项目拟对该体系的非绝热势能面进行构建及其几何相位效应进行研究，运用MOLPRO、MATLAB等软件包实现势能面的构建，在此势能面基础上采用量子波包加矢量势的方法对H3+及其同位素的最低三重态体系进行动力学计算，获取反应几率、积分和微分截面等动力学信息，比较绝热NGP/GP和非绝热计算结果，从波包运动轨迹对GP效应进行机理性探讨。

Construction of high-resolution potential energy surface (PES) and precise calculations of quantum scattering dynamics are indispensable parts of molecular reaction dynamics studies. For molecular reactions especially with three atoms, conical intersections generally exist in the PESs which cause the failure of Born-Oppenheimer approximate that when do the adiabatic studies, the geometric phase (GP) effects should be included. Comparing with the H3 system, the lowest triplet states of H3+ system is also a perfect candidate system to investigate GP effects. Because of potential well in the PES, the wavepacket could encircle around the CI with much more probabilities making the GP effects much more obvious which are in favour of theoretical study and experimental detection. However, the non-adiabatic PES of this system is lack of and corresponding studies of GP effects are also poor. In this project, we plan to construct the non-adiabatic PES of this triplet system using MOLPRO, MATLAB and other software packages and carry out the reaction dynamics studies of GP effects utilizing the quantum wavepacket methods combined with vector potential approach,and the same for its isotopic systems. Reaction probabilities, integral and differential cross sections could be obtained. Through comparisons between results of adiabatic with non-considering GP effects, adiabatic with considering GP effects and non-adiabatic calculations, physical motions of nuclear wavepacket could be gained by unwinding the last wavepackets to explain mechanism of the GP effects.