The energetics and dynamics of chemical reactions of polyatomic molecules involving multiple electronic states.

该项目将从第一性原理出发，首次对涉及多个原子和多个电子态的化学反应进行定量精确的计算机模拟。大气（和其他地方）中许多最重要的化学反应都涉及改变分子的形状和它们的电子结构。这些反应中有许多难以在实验室中进行研究，因此计算机模拟是研究这些反应的重要组成部分。了解这些反应是如何发生的，以及它们进行得有多快，对于我们理解大气和其他大型反应堆的动力学是很重要的。

This project will produce, from first principles, the first quantitatively accurate computer simulations of chemical reactions which involve several atoms and multiple electronic states. Many of the most important chemical reactions in the atmosphere (and elsewhere) involve changing both the shape of the molecules and their electronic structure. Many of these reactions are difficult to study in the laboratory, and consequently computer simulation is an essential component of the study of such reactions. U nderstanding how these reactions occur, and how fast they proceed, are important to our understanding of the dynamics of the atmosphere and other large scale reactors.