Theoretical reaction dynamics
L. Bonnet, P. Larregaray, J-C. Rayez
PhD Students: M. Gonzalez (La Havane, Bordeaux)
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 complexesDetermination of relevant dynamical parameters
Modeling of exit channel effects
Examples:
Study of reactions of the type: A + H_{2} → AH_{2} → 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+H_{2} 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)