Quantum Operator Approaches to Multidimensional Reaction Dynamics

Steven Schwartz得到了理论和计算化学计划的资助，他在进化算符应用于由几个量子自由度与溶剂浴接触的凝聚相系统方面进行理论研究。该模型对于有溶剂存在的化学反应的理论处理是有用的。施瓦茨开发了一种传播子扩展恢复技术，该技术在提高处理多维化学反应的准确性和适用范围方面显示出巨大的前景。他计划将这一理论应用于阐明多脉冲配体对血红蛋白的光解实验中的速率过程的机制。在原子相对较少的体系的气相化学反应的理论处理方面已经取得了很大的进展。使用最先进的理论方法，现在可以解释这类系统的大量实验细节。然而，化学家感兴趣的大多数反应都是在有溶剂存在的凝聚相体系中进行的。处理这类复杂系统的理论模型还处于较早的发展阶段。施瓦茨正在开发新的理论方法来处理经历化学反应的溶剂化化学体系，其中量子效应可能是重要的。

Steven Schwartz is supported by a grant from the Theoretical and Computational Chemistry Program to perform theoretical research in the application of evolution operators to condensed phase systems consisting of a few quantum degrees of freedom in contact with a solvent bath. This model is useful for theoretical treatments of chemical reactions in the presence of solvent. Schwartz has developed a propagator expansion resummation technique which shows significant promise in terms of improved accuracy and range of applicability for treating many dimensional chemical reactions. He plans to apply this theory to the elucidation of the mechanism of rate processes in multiple pulse ligand photolysis experiments on hemoglobin. 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. Schwartz is developing new theoretical approaches for dealing with solvated chemical systems undergoing chemical reactions where quantum effects may be important.