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

Grand Valley State University, Allendale MI

Investigators

Abstract

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.