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

Aron Kuppermann的理论和计算支持 化学程序使用大规模并行计算机来研究 态-态共振和电子非绝热效应 三原子反应动力学，并生成基准状态到状态 四原子反应截面 精确三维量子 机械反应散射计算将进行研究 几何相位效应和其它电子非绝热耦合 对三原子和四原子散射过程的影响。 新的算法和 将设计和实施计算方法。 基元双分子化学反应是复杂化学的基本步骤 技术上重要的系统，如燃烧过程， 大气化学、化学激光器和等离子体反应堆。 许多 活性物质寿命短，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唯一 方法来阐明分子水平的细节。 在这个项目中， 高性能计算资源对于推进我们的 了解重要的气相化学反应。

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.