Theoretical studies of molecular interactions, chemical reactions and spectroscopy

随着超快光谱学的最新进展，现在可以真实的观察化学反应，对化学反应动力学的理论研究越来越感兴趣，因为它们可以预测，解释和指导实验。特别是，分子动力学技术允许在微观水平上模拟原子和分子的运动，提供有关化学反应机理和动力学的宝贵信息。动力学研究是必不可少的，因为它们提供了电子结构理论（量子化学）计算的势能面和化学动力学实验测量之间的联系。在许多情况下，实验观测值太复杂，没有理论的帮助就无法解释和理解。此外，与实验的联系对于评估计算机模拟和理论模型的可靠性至关重要，这反过来又可以用来提高我们对化学的基本理解。

With the recent advances in ultrafast spectroscopy, which now permit the observation of chemical reactions in real time, there is an ever increasing interest in theoretical studies of chemical reaction dynamics, as they can predict, explain and guide experiments. In particular, molecular dynamics techniques allow the motions of atoms and molecules to be simulated at the microscopic level, providing invaluable information about the mechanism and kinetics of chemical reactions. Dynamical studies are essential since they provide a link between potential energy surfaces calculated by electronic structure theory (quantum chemistry) and experimental measurements of chemical dynamics. In many instances, experimental observables are too convoluted to explain and understand without the help of theory. Furthermore, connection with experiment is crucial for assessing the reliability of computer simulations and theoretical models, which, in turn can be used to improve our fundamental understanding of chemistry.