Current Research 

REACTIVITY ON METALLIC NANOOBJECTS 








Simulation of PESs and
mechanisms of simple reactions on different metallic
nanostructures, like nanowires and clusters. The objective
is the understanding of the role of size, coordination etc, in
such prototype systems of heterogeneous catalysis.
Application to the H2
dissociation on gold nanowires. 





METHODS FOR QUANTUM DYNAMICS 










> 
Wave Packet methods to describe statetostate reactive
collisions and photoinitiated processes in several
electronic states and using different sets of coordinates. 

> 
Bound state calculations of triatomic, tetraatomic and
some reduced dimensionality polyatomic systems, using
iterative Lanczos methods in different coordinates: Jacobi,
bond, hyperspherical, ... 

> 
Timeindependent CloseCoupling methods for inelastic
processes in triatomic molecules. 







> 
Potential Energy Surface determination of ground and
excited electronic states, in adiabatic and diabatic
representations. Description of multisurface problems near
conical intersections. 

> 
Development of "embedding" techniques to consider
electronic correlation in a primary region of extended
systems. 





TRANSITION STATE SPECTROSCOPY 






LiHF infrared excitation 

Li+HF electronic transitions 



Dynamics at
the Transition State region, time and energy resolved, using
Wave Packet techniques. Characterization of reaction barriers
as the result of electronic crossings and determination of
nonadiabatic transitions. Simulation of experimental studies: a) electronic transitions from van der Waals complexes b) photodetachment of anions as
precursors.Systems
studied: LiHF, BaFCH3, OHF Application to reaction control
in progress 
 




QUANTUM REACTIVE COLLISIONS 


Determination of relevant PES's
and Quantum Wave Packet calculation of integral and
differential cross sections. Determination of the role of
nonadiabatic processes at conical intersections. Study of
some fundamental triatomic reactions and systems of
atmospheric or astrophysical interest: Li+HF, Ca+HF, OH+F, H+ +D2 Application to tetraatomic and
more complex systems in progress 








H+ + D2 Collisions 


VAN DER WAALS
COMPLEXES 


Structure of tetraatomic van der
Waals clusters Predissociation of tri and
tetraatomic XnBC van der Waals complexes using
timedependent and timeindependent methods. Major interest
focus on:
 Intramolecular Vibrational Relaxation (IVR), from sparse
to statistical limits. Applied to ArCl2, NeBr2, ArBr2, ArI2 ...
 Competition between vibrational and electronic
predissociation. Applied to ArI2, NeCl2




