Classical and Semiclassical Mechanics of Molecules

分子的经典和半经典力学

• 批准号: 8704632
• 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: 1987
• 资助国家: 美国
• 起止时间: 1987-09-01 至 1991-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=8704632&HistoricalAwards=false
• 关键词: Classical; Semiclassical; Mechanics; Molecules

The proposed research is concerned with classical and semiclassical theories of molecular bound states and intramolecular dynamics. Many new experimental techniques are now able to probe the properties of highly excited molecular vibrational and vibration-rotation states in unprecedented detail, and the interpretation of such experiments poses severe challeges for theory. The present work aims to address these theoretical problems via unified treatment of the spectroscopy and dynamics of highly excited states. Practical and efficient methods for semiclassical quantization of multidimensional systems are to be developed, and these and other methods will be applied to studying the statics and dynamics of small molecules of current experimental interest. The significance of this basic research in Theoretical and Computational Chemistry lies in its contribution to a detailed understanding of the way in which energy flows within a molecule and the consequences of these details for knowing which bonds will break in a chemical reaction.

拟议的研究涉及经典和 分子束缚态的半经典理论 分子内动力学 许多新的实验技术， 现在能够探测高激发分子的性质 前所未有的振动和振动旋转状态 细节，和解释这样的实验构成严重 对理论的质疑 目前的工作旨在解决这些问题 通过光谱学的统一处理的理论问题 和高激发态的动力学。 务实高效的用编 多维半经典量子化方法 系统将被开发，这些和其他方法将被 应用于研究小分子的静态和动态 目前的实验兴趣。 本基础研究的理论意义和现实意义 计算化学在于它对一个详细的 对分子内能量流动方式的理解 以及这些细节的后果， 会在化学反应中分解