Classical and Quantum Dynamics of van der Waals Molecules and Clusters

斯蒂芬·格雷博士得到了《理论》杂志的资助。 和计算化学程序，以执行理论 货车德瓦耳斯团簇解离动力学的研究。 经典动力学和含时量子动力学 用于研究能源流动和化学物质的瓶颈 这些系统的反应性。 选择的系统 是那些实验结果非常好的 与理论计算结果进行比较。 数值精确的经典和含时量子动力学 对几个实验上有趣的货车der的计算 将采用Waals系统。 非线性共振 振动和/或旋转模式之间，以及相空间 能源流动和化学反应的瓶颈 希望能解释这种生物的寿命和产物 这些化合物的分布。 各种非线性 动力学思想和方法，包括，例如，简单阶段 空间投影，频率的局部估计，以及 指数分离将应用于每个系统， 兴趣 格雷还建议开发一种替代方案， 一个非常成功的估算货车范德瓦尔斯的RRKM理论 单分子分解率

Dr. Stephen Gray is supported by a grant from The Theoretical and Computational Chemistry Program to perform theoretical studies of the dissociation dynamics of van der Waals clusters. Classical dynamics and time-dependent quantum dynamics will be used to study the bottlenecks to energy flow and chemical reactivity in these systems. Systems which have been chosen for study are ones for which excellent experimental results already exist for comparison with the theoretical calculations. Numerically exact classical and time-dependent quantum dynamics calculations on several experimentally interesting van der Waals systems will be carried out. Nonlinear resonances between vibrational and/or rotational modes, and phase space bottlenecks to energy flow and chemical reactivity will be examined in hopes of explaining the lifetimes and product distributions of these compounds. A variety of nonlinear dynamics ideas and methods including, for example, simple phase space projections, local estimates of frequencies, and exponential separations will be applied to each system of interest. Gray also proposes to develop an alternative to the very successful RRKM theory for estimating van der Waals unimolecular decomposition rates.