Multidimensional Quantum Dynamics Via Improved Propagator Path Integral Methods

南希·马克里得到了理论和 计算化学计划，继续她的研究， 传播路径积分方法的发展。 马克里用这个 一个理论来处理系统与几个量子自由度的热量 浴缸的自由度可以用经典的方式来处理。 这 是通过扩展截断的时间演化算子来实现的 基集和结果在传播是有效的，在很大的时间 增量和不遭受通常的高度振荡 行为 提出的应用包括氢转移反应， (and on）固体、隧穿和非绝热跳跃概率 量子粒子 在理论上处理的取得了很大的进展， 气相化学反应的系统组成相对较少 原子的 使用最先进的理论方法，现在可以 解释了这种系统的大量实验细节。 然而，大多数感兴趣的反应， 化学家在溶剂存在下的凝聚相系统中出现。 处理这种复杂系统的理论模型在很大程度上 发展的早期阶段。 马克里正在开发新的理论 处理发生化学反应的溶剂化化学体系的方法 量子效应可能很重要的反应。

Nancy Makri is supported by a grant from the Theoretical and Computational Chemistry Program to continue her research in the development of propagator path integral methodology. Makri is using this theory to treat systems with few quantum degrees of freedom in a heat bath where the bath degrees of freedom can be treated classically. This is accomplished by expanding the time evolution operator in truncated basis sets and results in propagators that are valid over large time increments and which do not suffer from the usual highly oscillatory behavior. Proposed applications include hydrogen transfer reactions in (and on) solids, tunneling, and non-adiabatic hopping probabilities of quantum particles. A great deal of progress has been made in the theoretical treatment of gas phase chemical reactions of systems consisting of relatively few atoms. Using state-of-the-art theoretical methods, it is now possible to explain a great deal of the experimental detail for such systems. However, the large majority of reactions which are of interest to chemists occur in condensed phase systems in the presence of solvent. The theoretical models for treating such complex systems are in a much earlier stage of development. Makri is developing new theoretical approaches for dealing with solvated chemical systems undergoing chemical reactions where quantum effects may be important.