Statistical Calculations

Associated with theoretical studies (Raphaël Mereau or Yacine Hannachi from the theoretical group...), statistical kinetics calculations are performed to determine all products and branching ratios of a reaction, as well as to extrapolate the experimental rate constant data to others temperatures and pressures. The results can be introduced into astrochemical or atmospheric models.

These calculations are performed with the help of Franoise Caralp and Wendell Forst.

Publications :

A new look at reactions of 2-butoxy and 1-butoxy radicals in the presence of oxygen.
F. Caralp, W. Forst, A. Bergeat.
Phys. Chem. Chem. Phys. (2008),10, 5746-5753.

Gas-Phase Kinetics of Hydroxyl Radical Reactions with Alkenes : Experiment and Theory.
J. Daranlot, A. Bergeat, F. Caralp, P. Caubet, M. Costes, W. Forst, J.C. Loison, K.M. Hickson.
Chem. Phys. Chem. (2010), 11, 4002-4010.

Gas-Phase Kinetics of Hydroxyl Radical Reactions with C3H6 and C4H8 : Product Branching Ratios and OH addtion Site-Specificity
J.C. Loison, J. Daranlot, A. Bergeat, F. Caralp, R. Mereau, K.M. Hickson.
J. Phys. Chem. (2010), 114, 13326-13336.

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