Theoretical Studies of State to State Chemistry

在化学系理论与计算化学项目的资助下，Schatz教授将开发新的理论和计算方法来描述单分子和双分子反应以及气相中的其他碰撞过程。这项研究将使人们对这些重要化学反应的机理和速率有更深入的了解。调查范围包括：(1)描述原子-硅藻双分子反应和解离光过程的量子力学方法；(2)研究高激发分子与其他分子碰撞弛豫的经典和量子方法；(3)模拟涉及三原子和大分子化学反应的态到态动力学的准经典方法。

With this grant in the Theoretical and Computational Chemistry Program of the Chemistry Division, Professor Schatz will develop new theoretical and computational methods for describing unimolecular and bimolecular reactions and other collision processes in the gas phase. The research will lead to a deeper understanding of the mechanism and rate of these important chemical reactions. The following areas will be investigated: (1) quantum mechanical methods for describing atom-diatom bimolecular reactions and dissociative photoprocesses, (2) classical and quantum methods for studying collisional relaxation of highly excited molecules by other molecules, and (3) quasiclassical methods for simulating state to state dynamics in chemical reactions involving triatomic and larger molecules.