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  
 
 

Current Research

REACTIVITY ON METALLIC NANO-OBJECTS

 
 
 
   
  Simulation of PESs and mechanisms of simple reactions on different metallic nano-structures, like nano-wires 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 nano-wires.
 
     
METHODS FOR QUANTUM DYNAMICS  
     
 
 
 
 
     
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Wave Packet methods to describe state-to-state reactive collisions and photoinitiated processes in several electronic states and using different sets of coordinates.  
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Bound state calculations of tri-atomic, tetra-atomic and some reduced dimensionality polyatomic systems, using iterative Lanczos methods in different coordinates: Jacobi, bond, hyperspherical, ...  
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Time-independent Close-Coupling methods for inelastic processes in triatomic molecules.  
 
 
   
 
     
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Potential Energy Surface determination of ground and excited electronic states, in adiabatic and diabatic representations. Description of multi-surface problems near conical intersections.  
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Development of "embedding" techniques to consider electronic correlation in a primary region of extended systems.  
   
TRANSITION STATE SPECTROSCOPY  
 
 
 
Li-HF 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 non-adiabatic 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 non-adiabatic 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 tetra-atomic and more complex systems in progress  
     
 
 
Li + HF Collisions  
O + HF Collisions
     
   
 
  H+ + D2 Collisions  
VAN DER WAALS COMPLEXES  
  Structure of tetra-atomic van der Waals clusters Predissociation of tri- and tetra-atomic Xn-BC van der Waals complexes using time-dependent and time-independent 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
 
   
 
 
 
 
     
    Examples
  MAD-WAV-3
  adiabatic PES's
  Coupled Diabatic PES's
  New Inversion technique
  Li-HF infrared excitation
  Li+HF electronic transitions
  Li-HF(A,B,B') electronic predissociation
  Li+HF collisions