Theoretical Methods of Quantum Chemical Dynamics

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依赖 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。

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.