Theoretical Kinetics

Background

Our theoretical work is dedicated to developing an understanding of the fundamental quantum mechanics controlling the morphology of the potential energy surface in chemical reactions. We want to understand why barriers are where they are, and why they are as high as they are. We want to understand why some surfaces include weakly bound intermediates. We want to understand how all of these features contribute to observed thermal rate constants measured over a wide range of temperatures and pressures.

Major Scientific Questions

• What governs barrier heights in radical-molecule reactions?
• Why are some reactions direct and some indirect?
• What controls the branching ratio in the decomposition of highly vibrationally excited reaction products?

Recent Accomplishments and Current Work

• Theoretical treatment of atom transfer barriers, focusing on the role of the ionic surface.
• Understanding the location of atom transfer barriers.
• Frontier orbitals redefined: spatial and energetic frontiers.
• Ozonolysis: the decomposition landscape.

Theoretical Methods

• Curve crossing models.
• Ab Initio methods.

Where to go from here

[ High Pressure Flow | Group Papers ]

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