本项目将采用从头算理论和三次样条拟合方法分别构建Na+HCl基态绝热势能面和Ca+HCl反应的激发态绝热势能面。基于Na+HCl基态绝热势能面，采用切比雪夫波包法和准经典轨线方法对Na+HCl←→NaCl+H反应进行动力学研究，并给出反应几率、反应截面和速率常数等理论数据。计算结果对减少大气中Cl原子，对保护臭氧层具有重要的理论指导意义。基于Ca+HCl反应的激发态绝热势能面，采用准经典轨线方法对Ca+HCl反应进行态态动力学的研究，得出CaCl(A,B)产物分布特征和产物形成机理，这也是目前实验人员普遍关注的重要问题。最后，探究“Harpoon Mechanism”反应机制对这两个体系的影响，进一步完善碱性金属与含卤素原子的分子反应的理论模型。

Two new ab initio potential energy surfaces for the ground state of Na+HCl and the excited state of Ca+HCl reactive systems will be constructed by three dimensional cubic spline interpolation method and ab initio theory. Based on adiabatic ground state potential energy surface of Na+HCl, we will study the dynamic process of Na+HCl←→NaCl+H using Chebyshev wave packet and Quasi-classical trajectory to obtian the reaction probability, rate constants, and cross section. These results will be of great significance for reducing Cl content in the atmosphere and protecting the ozone layer. In addition, substantial effort will be devoted to investigating the distribution characteristics and formation mechanism of the product, CaCl(A,B) in Ca+HCl reaction, which is an important issue of researchers concern. In order to solve this important issue, we employ Quasi-classical trajectory method to perform state-to-state dynamics based on the new potential energy surfaces for the excited state of Ca+HCl. Further, combined with the "harpoon" reaction mechanism, we study the influence of the mechanism on the two systems, and perfect the theoretical model of the reaction between alkali metals and hydrogen halide.