The Interpretation of Processes in Chemical Dynamics Using Chemical and Quantum Nonlinear Phase Spaced Structure

在计算和理论化学的资助下 斯科杰教授将研究化学系的课程 双分子体系的经典非线性动力学， 单分子反应这项工作是在一个基本的水平 其目标是了解基本的动力学效应， 预测化学反应速率的重要性。 经典相空间结构的作用将被强调 相空间中反应性输运的性质将是 使用复杂衰变率的新理论进行了研究， 是基于奇异吸引子理论的最新进展 和排斥，并给出了一个系统的改进方法， 计算利率。这一理论将特别有用， 对寿命极短的过渡物种的研究 时间，大致相当于分子内弛豫 次将应用量子相空间流体动力学模型 多维反应隧穿的问题。的 多维隧道路径将被直接找到， 沿着流体轨道运动此外，将探讨这一概念 量子混沌可以被看作是 流体动力学最后，本地化在 分子内振动再分配和反应中 动力学将通过量子映射来探索。量子 反应性问题的地图将用于确定 局部化将抑制（或有时促进）化学物质 反应

With this grant in the Computational and Theoretical Chemistry Program of the Chemistry Division, Professor Skodje will study the classical nonlinear dynamics of bi-molecular and uni-molecular reactions. The work is at a fundamental level with its goal being to understand basic dynamical effects of importance in predicting the rates of chemical reactions. The role of classical phase space structure will be emphasized and the nature of reactive transport in phase space will be investigated using a new theory for complex decay rates, which is based on recent advances in the theory of strange attractors and repellers, and gives a systematically improvable method to calculate rates. The theory will be especially useful in the study of transient species which have extremely short life times, roughly comparable to the intra-molecular relaxation times. A quantum phase space hydrodynamic model will be applied to the problem of multi-dimensional reactive tunneling. The multi-dimensional tunneling path will be found directly by following the fluid orbits. Also, the notion will be explored that quantum chaos can be regarded as turbulence in the quantum fluid dynamics. Finally, the role of localization in intra-molecular vibrational redistribution and in reaction dynamics will be explored by means of quantum maps. Quantum maps for reactive problems will be used to determine whether localization will suppress (or sometimes promote) chemical reaction.