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

Aron Kuppermann在理论和计算化学计划的支持下，使用大规模并行计算机研究状态到状态三原子反应动力学中的共振和电子非绝热效应，并生成基准状态到状态四原子反应截面。将进行精确的三维量子力学反应散射计算，以研究几何相位效应和其他电子非绝热耦合效应对三原子和四原子散射过程的影响。新的算法和计算方法将被设计和实施。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器。许多活性物质寿命很短，实验上无法分离，因此从理论上研究它们的反应速率往往是阐明分子水平细节的唯一方法。在这个项目中，高性能计算资源对于提高我们对重要气相化学反应的理解至关重要。

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.