Quantum Operator Approaches to Multidimensional Reaction Dynamics

多维反应动力学的量子算子方法

• 批准号: 9312443
• 负责人: Steven Schwartz
• 金额: --
• 依托单位: Yeshiva University, Albert Einstein College of Medicine
• 依托单位国家: 美国
• 项目类别: Continuing grant
• 财政年份: 1994
• 资助国家: 美国
• 起止时间: 1994-01-01 至 1997-06-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9312443&HistoricalAwards=false
• 关键词: Quantum; Operator; Approaches; Multidimensional; Reaction

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.

Steven Schwartz得到了理论和计算化学计划的资助，以进行理论研究，将演化算子应用于由与溶剂浴接触的几个量子自由度组成的凝聚相系统。该模型对溶剂存在下的化学反应的理论处理是有用的。Schwartz开发了一种传播子展开重建技术，该技术在提高精度和适用范围方面显示出显着的前景，用于处理多维化学反应。他计划将这一理论应用于阐明血红蛋白多脉冲配体光解实验中的速率过程机制。在由相对较少的原子组成的系统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，现在可以解释这种系统的大量实验细节。然而，化学家感兴趣的绝大多数反应都发生在溶剂存在下的凝聚相体系中。处理这种复杂系统的理论模型还处于发展的早期阶段。施瓦茨正在开发新的理论方法来处理溶剂化化学系统进行化学反应，量子效应可能是重要的。