State and Alignment Resolved Molecular Dynamics

美国科罗拉多大学的Leone教授将在化学学部实验物理化学项目中研究稀土原子与惰性气体原子的碰撞如何依赖于反应物和产物的取向和特定量子态。这项工作，包括详细的理论计算，将扩展到在气相中产生双原子分子的反应性碰撞的研究。结果将大大增加对简单化学反应中位阻效应的量子基础的理解。当分子和原子在化学反应中发生碰撞时，所形成产物的反应性和性质取决于碰撞时刻入射反应物的详细几何排列。在这项研究中，Leone教授将使用取向原子，并将测量这种取向如何转移到反应产物中。这将大大提高对取向如何影响反应性碰撞的精确理解，从而回答长期以来在化学反应基础研究中感兴趣的问题。

In this project sponsored by the Experimental Physical Chemistry Program of the Chemistry Division, Prof. Leone of the University of Colorado will study how the collisions of rare earth atoms with inert gas atoms depend on the orientation and specific quantum states of reactants and products. This work, including detailed theoretical calculations, will be extended to studies of reactive collisions which produce diatomic molecules in the gas phase. The result will be a greatly increased understanding of the quantum basis of steric effects on simple chemical reactions. %%% When molecules and atoms collide in chemical reactions, the reactivity and nature of the products formed depend on the detailed geometrical arrangement of incoming reactants at the moment of collision. In this study Prof. Leone will use oriented atoms and will measure how this orientation is transferred to reaction products. This will lead to a greatly improved understanding of precisely how orientation affects reactive collisions, thereby answering questions which have long been of interest in fundamental studies of chemical reactions.