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
     
 
 
 
 
     
     
     
    Examples
   
  Li-HF infrared excitation
     
  Li+HF electronic transitions
     
  Li-HF(A,B,B') electronic predissociatioN
     
  Li+HF collisions