Quantum Reaction Dynamics of Triatomic, Tetratomic and Larger Polyatomic Systems including Electronically Non-Adiabatic Effects

加州理工学院的Aaron Kupmann得到了理论和计算化学计划的支持，他使用理论量子反应动力学和相关的从头反应散射计算来了解三原子、四原子和更大的多原子系统中的双分子反应，包括电子非绝热效应。将定位和探索动态谐振，以及该基准无功系统的其他重要特性。此外，一种新的混合量子经典方法将与Bohmian量子校正力场相结合，以创建一种混合方法，具有描述复杂的三中心或四中心化学反应的潜在能力。基本化学反应是设计和理解复杂的重要技术系统的基本构件，如燃烧过程、大气化学、化学激光和等离子体反应堆中的行为。高性能计算资源的持续改进将使人们能够在新的分子水平上理解重要的气相化学反应。

Aaron Kuppermann of the California Institute of Technology is supported by the Theoretical and Computational Chemistry Program to use theoretical quantum reaction dynamics and associated ab initio reactive scattering calculations to understand bimolecular reactions in triatomic, tetraatomic, and larger polyatomic systems, including electronically nonadiabatic effects. Dynamic resonances will be located and explored, along with other significant properties of this benchmark reactive system. Also, a new hybrid quantum-classical approach will be combined with a Bohmian quantum-corrected force field to create a hybrid methodology with potential capabilities for describing complex three- or four-center chemical reactions. Elementary chemical reactions are the basic building blocks for designing and understanding complex technologically important systems, such as combustion processes, atmospheric chemistry, chemical lasers, and behavior in plasma reactors. Continuing improvements in high performance computing resources will enable new molecular level understanding of important gas phase chemical reactions.