Schedule Mar 13, 2013
Dynamics in High Dimensionality
Joel Bowman (Emory Univ.)

I will review progress in representing complex potential energy surfaces for chemical reaction in high dimensionality.This progress results from incorporating the invariance of the electronic potential energy surface (PES) under all permutations of like atoms into the fitting basis.Details of this approach will be given along with applications to a variety of reaction systems, e.g., OH+CO -> H+CO2, F+CH4 -> HF+CH3, CH3NO2 -> CH3+NO2, CH3O+NO, CH2O+HNO, etc.Some results of quasiclassical trajectory calculations using these PESs will be given, including an introduction to the "roaming" pathway discovered in the photodissociation of H2CO.

Acknowledgments:Financial support for the Department of Energy and Army Research Office is gratefully acknowledged. 

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