Chemical Aspects of Few-Body Dynamics: Ion-molecule Collisions, Periodic Orbit Analysis of Vibrational Spectra, and the Semiclassical Theory of Coulomb Systems

Gregory Ezra教授获得了理论和计算化学计划的资助，继续他在少数体动力学理论研究方面的工作。Ezra运用量子、经典和半经典方法来研究以下问题：1)离子-分子反应中的复合物形成，重点研究质子转移反应；2)耦合振荡系统中的经典-量子对应；3)少体库仑系统的半经典理论。以斯拉工作的一个基本主题是不可积系统（如分子哈密顿量或多电子原子）的经典力学与量子力学之间的关系。Ezra工作的主要目的是详细了解分子内的能量流动及其对光谱学和化学动力学的影响。人们正在寻找分子势能面形状与相关的反应束缚态动力学之间的化学上有用的关联。这些相互关系将有助于对化学动力学有更深入的基本理解。

Professor Gregory Ezra is supported by a grant from the Theoretical and Computational Chemistry Program to continue his work in theoretical studies of few body dynamics. Ezra applies quantum, classical and semiclassical methodologies to investigate problems such as: 1) complex formation in ion-molecule reactions with emphasis on proton transfer reactions; 2) classical-quantum correspondence in coupled oscillator systems; and 3) semiclassical theory of few-body Coulomb systems. A basic theme of Ezra's work is the relation between the classical and quantum mechanics of nonintegrable systems such as molecular Hamiltonians or multi-electron atoms. The primary aim of Ezra's work is a detailed understanding of energy flow within a molecule and its consequences for spectroscopy and chemical kinetics. Chemically useful correlations are being sought between the shape of a molecular potential energy surface and the associated reactive bound state dynamics. These correlations will aid in gaining a deeper fundamental understanding of chemical dynamics.