Electronically Non-Adiabatic Effects in State-to-State Reaction Dynamics Using Massively Parallel Supercomputers

化学部理论和计算化学计划中的这个项目涉及到状态到状态化学反应动力学中电子非绝热效应的研究。大规模并行超级计算机正在得到相当大的应用。人们特别注意“几何相”在影响氢原子和氢分子之间的反应几率等反应几率方面的作用。在这项利用最新超级计算机的计算研究中，提出了非常简单的气相化学反应的理论描述，例如氢原子和氢分子之间的化学反应。

This project in the Theoretical and Computational Chemistry Program of the Chemistry Division is involved with a study of electronic non-adiabatic effects in state-to-state chemical reaction dynamics. Considerable use is being made of massively parallel supercomputers. Special attention is being played to the role of the "geometric phase" in influencing the reaction probabilities for such reactions as that between a hydrogen atom and a hydrogen molecule. %%% The theoretical description of very simple gas-phase chemical reactions such as that between a hydrogen atom and a hydrogen molecule is being advanced in this computational study which makes use of the latest in supercomputers.