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Quantum reaction dynamics of polyatomic molecules
  Molecular Physics seminar

Monday 21 April 2008
from 10:00 to 11:00
at FA32
Speaker : Prof David C. Clary (University of Oxford)
Abstract : This lecture will describe new developments in applying quantum theory to the dynamics and kinetics of chemical reactions. A reduced dimensionality theory will be described that combines accurate quantum chemistry calculations of a small number of key points on the potential energy surface with a quantum-dynamical treatment of the bonds being broken and formed in a chemical reaction. Applications of the method, by Dr Boutheina Kerkeni and Simon Banks in our group, to the reactions of H atoms with polyatomics such as ethane, methanol and propane will be described. The results demonstrate significant tunnelling in these reactions and the calculated rate constants compare favourably with experiment. Applications to reactions on solid surfaces will also be described. The promising results suggest that this will be a general and practical procedure for making accurate predictions on the reaction kinetics and dynamics of larger polyatomic molecules.

Nordita  | Last modified 15 April 2008 18:39  |  HELP