Effects Of Molecular Vibration And Electron Correlation in the Quantum Theory of Dissociative Attachment and the Kinetic Theory of Electron Swarms

该项目的目标是找到一种有效的方法来计算电子碰撞分子引起的解离吸附截面，并发展一种新的分子气体中电子等离子体（“群”）的动力学理论。这两个项目都试图回答一个共同的科学问题：当电子与分子碰撞时，什么潜在的物理机制控制着分子振动动力学的变化？ 这项研究将探讨密度泛函理论对电子与分子低能碰撞的适用性。 非绝热R矩阵方法将被用来处理电子-核动力学。 关于气体动力学理论的项目将试图解决在束实验中测量的振动横截面与从群实验中测量的振动横截面之间的长期差异。

The goals of the project are to find an efficient method for calculating cross sections for dissociative attachment induced by electron impact on molecules and to develop a new kinetic theory for electron plasmas ("swarms") in molecular gases. Both projects seek to answer a common scientific question: what underlying physical mechanisms control the changes in the vibrational dynamics of a molecule that occur when an electron collides with the molecule? The research will investigate the applicability of density functional theory to low-energy collisions of electrons with molecules. The non-adiabatic R-matrix method will be used to treat the electron-nuclear dynamics. The project on kinetic theory of gases will try to resolve a long standing discrepancy between vibrational cross sections measured in beam experiments and those from swarm experiments.