Theoretical Studies of State to State Chemistry

George Schatz在理论和计算化学计划的支持下，开发和应用新的理论方法来确定化学反应的量子态解析信息。本研究着重于四个方面，包括振动激发多原子分子的双分子反应、电子非绝热反应、与反应相关的矢量性质以及涉及四个以上原子的双分子体系。选择这些应用是因为它们对当前大气化学和燃烧模拟实验的重要性。对于某些化学反应，理论与计算相结合可以确定速率常数，其精度可与实验相媲美。其中一类包括与燃烧和大气化学有关的气相双分子反应。对这种复杂反应系统的宏观演化进行建模的能力，在很大程度上依赖于数百个基本步骤的速率信息，包括那些无法进行实验的步骤。理论方法可以确定这些反应的势能面和相关动力学，也有助于许多分子束和激光化学实验的建模。

George Schatz is supported by the Theoretical and Computational Chemistry Program to develop and apply new theoretical methods for determining quantum state-resolved information about chemical reactions. This research emphasizes four areas, including bimolecular reactions of vibrationally excited polyatomic molecules, electronically nonadiabatic reactions, vector properties associated with reactions, and bimolecular systems involving more than four atoms. The chosen applications are selected because of their importance to current experiments in atmospheric chemistry and combustion modeling.For certain kinds of chemical reactions, the combination of theory with computation can determine rate constants at an accuracy competitive with experiment. One such class consists of gas-phase bimolecular reactions relevant to combustion and atmospheric chemistry. The ability to model the macroscopic evolution of such complex reacting systems is crucially dependent on rate information for hundreds of elementary steps, including those not amenable to experiment. Theoretical methods can determine the potential energy surfaces and associated dynamics of these reactions, as well as assist in the modeling of many molecular beam and laser chemistry experiments.