Quantum Reaction Dynamics of Triatomic, Tetratomic and Larger Polyatomic Systems including Electronically Non-Adiabatic Effects

California Institute Of Technology, Pasadena CA

Investigators

Abstract

Aaron Kuppermann of the California Institute of Technology is supported by the Theoretical and Computational Chemistry Program to use theoretical quantum reaction dynamics and associated ab initio reactive scattering calculations to understand bimolecular reactions in triatomic, tetraatomic, and larger polyatomic systems, including electronically nonadiabatic effects. Dynamic resonances will be located and explored, along with other significant properties of this benchmark reactive system. Also, a new hybrid quantum-classical approach will be combined with a Bohmian quantum-corrected force field to create a hybrid methodology with potential capabilities for describing complex three- or four-center chemical reactions. Elementary chemical reactions are the basic building blocks for designing and understanding complex technologically important systems, such as combustion processes, atmospheric chemistry, chemical lasers, and behavior in plasma reactors. Continuing improvements in high performance computing resources will enable new molecular level understanding of important gas phase chemical reactions.