Theoretical Studies of State to State Chemistry

这个理论与计算化学的项目 该计划旨在开发和应用新的 描述状态分辨单分子和 气相中的双分子反应。 量子反应 散射方法将被用来处理反应， 非线性反应路径、深威尔斯井或特殊质量 组合。 半经典轨道方法将用于 模拟涉及货车德瓦耳斯团簇和/或 高激发态分子 通过澄清基本的 化学反应机制的动力学，这些研究将 为最终的目标做出贡献， 理论上的考虑，以控制所需的过程， 化学过程。

This project in the Theoretical and Computational Chemistry Program is directed at the development and application of new methods for describing state resolved unimolecular and bimolecular reactions in the gas phase. Quantum reactive scattering methods will be employed to treat reactions with nonlinear reaction paths, deep wells, or special mass combinations. Semiclassical trajectory methods will be used to simulate processes involving Van der Waals clusters and/or highly excited molecules. By clarifying the fundamental dynamics of chemical reaction mechanisms, these studies will contribute to the eventual goal of being able to apply theoretical considerations to control the course of desired chemical processes.