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

少体动力学的化学方面：离子分子碰撞、振动谱的周期轨道分析以及库仑系统的半经典理论

• 批准号: 9403572
• 负责人: Gregory Ezra
• 金额: --
• 依托单位: Cornell University
• 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: 1994-06-15 至 1997-05-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9403572&HistoricalAwards=false
• 关键词: Chemical; Aspects; Few; Body; Dynamics

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.

格雷戈里·以斯拉教授是由理论和 计算化学计划，继续他的理论工作 很少有身体动力学的研究。 以斯拉应用量子，经典和 半经典的方法来研究问题，如：1）复杂的 离子-分子反应中的形成，重点是质子转移 耦合振子中的经典-量子对应 系统; 3）少体库仑系统的半经典理论。 一 以斯拉的工作的基本主题是古典和 不可积系统（例如分子汉密尔顿）的量子力学 或多电子原子。 以斯拉工作的主要目的是详细了解能量流 及其对光谱学和化学的影响 动力学。 化学上有用的相关性正在寻找之间的 分子势能面的形状和相关的反应性 束缚态动力学 这些相关性将有助于获得更深层次的 对化学动力学的基本理解。