Theoretical Methods of Quantum Chemical Dynamics

在化学系理论和计算化学计划的这个项目中，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分子上的方式。这些研究的目的是(A)引入新的概念来描述碰撞和光谱实验中动态分子体系的电子结构，以及(B)发展计算相关量的方法，例如态到态的截面和谱线形状。这些目标将通过使用依赖时间的Hartree-Fock理论和包含相关效应的依赖时间的变分方法来实现。将应用于原子-原子和原子-双原子碰撞。

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.