Resonance and Electronically Non-Adiabatic Effects in State-to-State Reaction Dynamics Using Massively Parallel Computers

Aron Kupmann得到了理论和计算化学计划的支持，使用大规模并行计算机来研究状态-状态三原子反应动力学中的共振和电子非绝热效应，并产生基准的状态-状态四倍体反应截面。精确的三维量子力学反应散射计算将被用来研究几何相位效应和其他电子非绝热耦合效应对三体和四体散射过程的影响。将设计和实施新的算法和计算方法。基本的双分子化学反应是复杂的技术重要系统的基本步骤，如燃烧过程、大气化学、化学激光和等离子体反应堆。许多活性物种都是短暂的，不能在实验上隔离，因此从理论上研究它们的反应速度往往是阐明分子水平细节的唯一途径。在这个项目中，高性能计算资源对于促进我们对重要的气相化学反应的理解是必不可少的。

Aron Kuppermann is supported by the Theoretical and Computational Chemistry Program to use massively parallel computers to investigate resonances and electronically non-adiabatic effects in state-to-state triatomic reaction dynamics, and to generate benchmark state-to-state tetratomic reaction cross sections. Accurate three-dimensional quantum mechanical reactive scattering calculations will be performed to study the geometric phase effect and other electronic nonadiabatic coupling effects on tri- and tetratomic scattering processes. New algorithms and computing methodologies will be designed and implemented. Elementary bimolecular chemical reactions are the basic steps of complex technologically important systems, such as combustion processes, atmospheric chemistry, chemical lasers, and plasma reactors. Many reactive species are short-lived and not experimentally isolable, and thus studying their reaction rates theoretically is often the only approach to elucidate the molecular-level details. In this project, high-performance computing resources are essential to advancing our understanding of important gas-phase chemical reactions.