Theoretical reaction dynamics

L. Bonnet, P. Larregaray, J-C. Rayez
PhD Students: M. Gonzalez (La Havane, Bordeaux)

• Application and Development of statistical models based on the Transition State Theory (TST)

Processes involving intermediate long-lived complexes
Determination of relevant dynamical parameters
Modeling of exit channel effects


Examples:
Study of reactions of the type: A + H₂ → AH₂ → AH + H

Within the framework of statistical approaches, the knowledge of the PES is only required in the asymptotic channels

Integral state resolved cross sections for the O+H2 reaction

Projects:
- Classical / Quantum accurate dynamics calculations
- Unimolecular dissociations: ketene (CH2CO, rotational ->translational energy transfer beyond the transition state (TS)

Collaborations:
La Havane (J. Rubayo), Cambridge (S. Althorpe), Madrid (T. Gonzalez Lezana)