Wave-packet State-to-state diff. cross-sections  
Coupled diabatic PES's for the OH+F system  
New inversion technique for Embedding pot.
    Reactivity on Metallic Nano-Objects  

Methods for Quantum Dynamics

Wave-packets for reaction dynamics

A method to calculate state-to-state amplitudes for AB+C ---> A+BC reactions using Wave-Packet propagations in Reactants Jacobi coordinates has been developed as an alternative to the most usual way using Products Jacobi coordinates. The advantages of using Reactants coordinates are analyzed as a function of the atomic masses involved.

The method has been implemented in a fortran code: MAD-WAVE3 with the following features:


a)   Parallelized using MPI library, on the helicity components and on the angular grid, to use several processors for high and low angular momenta.
b)   Reactant and Product Jacobi coordinates can be used depending on the system
c)   Collision and photoinitiated processes can be calculated.
d)   Multisurface problems, corresponding to several electronic states in a Diabatic Representation, can be used

Coordinate transformation methods to calculate state-to-state reaction probabilities with wave packet treatments

    J. Chem. Phys., 125, (2006), 054102

Differential Cross section and product rotational polarization in A+BC reactions using wave packet methods: H+ + D2, and Li+HF examples

    J. Phys. Chem. A (2009) in press
  Li-HF infrared excitation
  Li+HF electronic transitions
  Li-HF(A,B,B') electronic predissociatioN
  Li+HF collisions