Unified Chemical Rate Theory Based Upon Cylindrical Manifolds and Reactive Islands in Phase Space

基于相空间圆柱流形和反应岛的统一化学速率理论

• 批准号: 9113397
• 负责人: Nelson DeLeon
• 金额: $ 10.2万
• 依托单位: Indiana University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 1991
• 资助国家: 美国
• 起止时间: 1991-08-15 至 1994-07-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9113397&HistoricalAwards=false
• 关键词: Unified; Chemical; Rate; Theory; Based

With this grant in the Theoretical and Computational Program of the Chemistry Division, Professor DeLeon will develop a reaction rate theory for molecular isomerization, molecular dissociation and bimolecular reactions. The fundamental idea governing this unified reaction rate theory is the concept of cylindrical manifolds embedded in phase space. Based on this concept, Professor DeLeon will develop a reaction rate theory with two principal features: (1) the theory accurately predicts population decays and rate constants, (2) the theory yields physical insights and quantitative data on the dynamics of a chemical reaction. He will also implement the theory in a simple manner and thus have a quantitative idea about the nature of any necessary approximations. %%% The theories of nonlinear dynamics that Professor DeLeon will apply to the investigation of chemical reaction rates will help the experimentalists to better understand the fundamental molecular processes underlying many important chemical reactions.

在理论和计算程序中获得了这笔赠款， 在化学系，DeLeon教授将开发一个 分子异构化反应速率理论 解离和双分子反应。的基本思想 支配这个统一的反应速率理论的是 嵌入相空间的圆柱形流形。 基于此 概念，德莱昂教授将发展一个反应速率理论 有两个主要特点：（1）理论准确地预测 人口衰减和速率常数，（2）理论产量 物理见解和定量数据的动态的一个 化学反应他还将在一个 简单的方式，从而有一个定量的想法， 任何必要近似的性质。 %%% DeLeon教授将介绍的非线性动力学理论 适用于化学反应速率的调查将有所帮助 让实验者更好地理解 许多重要化学物质的分子过程 反应.