Computer Simulation of Chemical Dynamics

在理论和计算化学课程中，这个项目的主要主题是研究能量在分子中的分布以及这种分布对化学反应的影响。这项研究在本质上是基础的，但它的意义在于它有可能提高我们控制化学反应过程以实现特定产品的能力。这项研究包括三个主题。首先，将研究复合态共振，以确定在特定的分子运动中能量是否可以局域化，如果是，单分子速率常数是如何受到影响的；将对激发进入局部模后的能量流进行计算。第二部分涉及对复杂多原子系统的计算，对于这些系统，必须推导出解析势能面；在这些表面上将遵循反应动力学。最后，将研究和评估不同的理论方法在描述化合物状态共振位置和宽度方面的准确性；尤其重要的是评估离子-分子反应的过渡态理论的准确性。

The main theme of this project, in the Theoretical and Computational Chemistry program, is the study of how energy is distributed within molecules and the influence of that distribution on chemical reactivity. This research is fundamental in nature, but its significance lies in its potential to increase our ability to control the course of chemical reactions to achieve specific products. The study encompasses three topics. In the first, compound state resonances will be studied to determine whether energy can be localized in particular molecular motions and if so, how unimolecular rate constants are affected; calculations will be performed on energy flow following excitation into a local mode. The second part involves calculations on complex polyatomic systems for which analytic potential energy surfaces must be derived; reaction dynamics will be followed on these surfaces. Finally, different theoretical methods will be studied and assessed for their accuracy in describing compound state resonance positions and widths; particularly important will be an assessment of the accuracy of transition-state theory for ion-molecule reactions.