RUI: Theoretical study of the removal of triplet Herzberg states of oxygen by collisions with nitrogen

在这个由化学系化学结构、动力学和机制项目支持的项目中，大谷州立大学的George McBane教授和他的学生将进行计算，试图描述电子激发的氧分子（O2）与氮（N2）的能量转移反应。研究的目的是确定反应的主要途径，确定每个途径的相对重要性，估计它们的速率，并确定多余的能量如何沉积在产物中。非绝热势能面将使用从头算技术构造，原子在这些表面上的运动将用轨迹表面跳变计算建模。一系列关于受限几何的研究将用于指导最终的计算方法，因为对这个问题的暴力计算攻击太昂贵而不实用。这项研究的结果对大气建模者和寻找大气中氧激发态新信息的实验家都很有用。这项工作将由McBane教授和大峡谷州立大学的本科生，以及德国马克斯普朗克动力学和自组织研究所的Reinhard Schinke博士进行，他带来了电子结构计算方面的专业知识。这项研究将加强计算研究在GVSU学生社区中的作用，改善那里的计算基础设施，并将现代理论工具用于解决航空学中的一个突出问题。

In this project supported by the Chemical Structure, Dynamics, and Mechanisms Program of the Division of Chemistry, Professor George McBane and his students at Grand Valley State University will conduct calculations that will seek to describe the energy transfer reaction of electronically excited oxygen molecules (O2) with nitrogen (N2). The goal of the research is to identify the major pathways of the reaction, determine the relative importance of each, estimate their rates, and determine how the excess energy is deposited in the products. Diabatic potential energy surfaces will be constructed using ab initio techniques and the atomic motion on those surfaces will be modeled with trajectory surface hopping calculations. A series of studies at restricted geometries will be used to guide the final computational approach, since a brute-force computational attack on the problem is too expensive to be practical. The results of this research will be useful both to atmospheric modelers and to experimentalists seeking new information on excited states of oxygen in the atmosphere. The work will be carried out by Professor McBane and undergraduate students at Grand Valley State, and collaborator Dr. Reinhard Schinke of the Max Planck Institute for Dynamics and Self Organization in Germany, who brings expertise in electronic structure calculations. The research will strengthen the role of computational research in the student community at GVSU, improve the computational infrastructure there, and bring modern theoretical tools to bear on an outstanding problem in aeronomy.