Theoretical Methods of Quantum Chemical Dynamics

量子化学动力学的理论方法

• 批准号: 8918925
• 负责人: David Micha
• 金额: --
• 依托单位: University of Florida
• 依托单位国家: 美国
• 项目类别: Continuing grant
• 财政年份: 1990
• 资助国家: 美国
• 起止时间: 1990-02-01 至 1994-01-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=8918925&HistoricalAwards=false
• 关键词: Theoretical; Methods; Quantum; Chemical; Dynamics

In this project in the Theoretical and Computational Chemistry Program of the Chemistry Division, Professor Micha will develop new methods to describe the ways in which molecules behave as they collide and react with each other, and as light of various frequencies is focussed on them. The objectives of the investigations are (a) to introduce new concepts to describe the electronic structure of non-stationary molecular systems in collisional and spectroscopy experiments, and (b) to develop ways for calculating related quantities such as state-to-state cross sections and spectral line shapes. These goals will be accomplished by the use of time-dependent Hartree-Fock theory and time-dependent variational methods for incorporating correlation effects. Applications will be made to atom-atom and atom-diatom collisions.

在这个理论与计算化学的项目中， 化学系的计划，教授米查将制定 描述分子行为的新方法， 它们相互碰撞，相互作用， 频率集中在他们身上。 调查的目的是（a）引进新的 概念来描述非稳态的电子结构 碰撞和光谱实验中的分子系统， 以及（B）开发计算相关数量的方法， 如状态-状态截面和谱线形状。 这些目标将通过使用时间相关的 Hartree-Fock理论和含时变分方法 结合相关效应。 将提出申请 原子与原子以及原子与硅藻的碰撞。