Studies of Vibrationally and Rotationally Exited Polyatomic Molecules Using Almost Degenerate Perturbation Theory

利用近简并微扰理论研究振动和旋转激发的多原子分子

• 批准号: 8713749
• 负责人: Edwin Sibert
• 金额: $ 17.64万
• 依托单位: University of Wisconsin-Madison
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 1988
• 资助国家: 美国
• 起止时间: 1988-01-01 至 1991-06-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=8713749&HistoricalAwards=false
• 关键词: Studies; Vibrationally; Rotationally; Exited; Polyatomic

This project in the Theoretical and Computational Chemistry Program will investigate intramolecular redistribution of rotational and vibrational energy, a key component in many aspects of chemical dynamics. With the advent of the laser, these chemical events can now be experimentally scrutinized at the state-to-state level. The objective of this research is to develop theoretical methods to elucidate the mechanisms and pathways of this energy flow. The method of Almost Degenerate Perturbation Theory will be developed to allow investigation of energy regimes and densities of states hitherto unattainable by other methods. This will allow for determination of how the effects of multiple resonance interactions combined with increasing densities of states leads to the statistical like properties associated with reaction rate theories.

理论和计算化学计划中的该项目将研究旋转和振动能的分子内重新分布，这是化学动力学许多方面的关键组成部分。随着激光的出现，这些化学事件现在可以在州到州的水平进行实验审查。 这项研究的目的是开发理论方法来阐明该能量流的机制和途径。 将开发几乎退化的扰动理论的方法，以允许对迄今无法通过其他方法无法实现的状态的能量状态和密度进行研究。 这将允许确定多种共振相互作用与日益密度增加的效果如何导致与反应速率理论相关的统计特性。