| Current Research |
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REACTIVITY ON METALLIC NANO-OBJECTS |
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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. |
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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. |
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TRANSITION STATE SPECTROSCOPY |
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| Li-HF infrared excitation |
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Li+HF electronic transitions |
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| 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 |
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QUANTUM REACTIVE COLLISIONS |
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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 |
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H+ + D2 Collisions |
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VAN DER WAALS
COMPLEXES |
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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
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