量子共振在很多的原子或分子散射过程中起着重要的作用，对化学反应而言，共振的存在会明显地改变反应机制。目前，量子散射的方法常会用于Feshbach共振(FR)等方面的研究。本项目拟结合实波包方法，借助可以直接探测反应过渡态及其附近范德华势阱结构的光剥离技术，直接研究FR行为。采用相空间优化离散表象基组及图形处理器加速技术优化用于模拟光剥离过程的四原子实波包程序。利用光剥离技术对在过渡态两边都存在范德华势阱的一系列常见原子和水的反应，X+H2O ->HX+HO (X=O(3P),F,Cl,Br)进行研究。模拟其光电子吸收谱，通过同位素取代和负离子初始振动态选择等方式，重点考查不同的体系在各种初始条件下FR的强弱及其形成原因，及过渡态附近的范德华势阱的作用。从理论上探索用光剥离实验方法直接研究FR和过渡态附近范德华势阱作用的可行性。

Resonances are transient, metastable quantum states that play an important role in many atomic and molecular scattering processes. In chemical reactions, resonances have been shown to dramatically enhance reactivity and alter the reaction mechanism. However, Feshbach resonances are difficult to be observed or studied by the quantum scattering because of the partial wave sum. In this project, We propose to explore the Feshbach resonances directly by studying photodetachment of several negative ions using an efficient wavepacket method . We plan to speed up the Chebyshev wavepacket code by implementing PSO-DVR (Phase Space Optimized-Discrete Variable Representation) and GPU acceleration. A series of reactions between some free radicals and water, X+H2O -> HX+HO (X=O(3P), F, Cl，Br), will be investigated. Although we will focus on the Feshbach resonances, the role of the van der Waals wells on both sides of the transition state will also be investigated. To probe different regions of the neutral potential energy surface, we plan to study the effect of anion vibrational excitation and isotope substitutions. The ultimate goal is to understand the relationship between the scattering resonances and the photoelectron spectra.