Theoretical Methods of Quantum Chemical Dynamics

在化学系理论与计算化学项目的这个项目中，Micha教授将开发新的方法来描述分子在相互碰撞和反应时的行为方式，以及不同频率的光聚焦在它们身上。研究的目标是(a)在碰撞和光谱实验中引入新的概念来描述非固定分子系统的电子结构，以及(b)开发计算相关量的方法，例如状态到状态的横截面和谱线形状。这些目标将通过使用时变哈特里-福克理论和时变分方法来合并相关效应来实现。将应用于原子-原子和原子-硅藻碰撞。

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.