Quantum dynamics at conical intersections (QDYNCI)
Quantum dynamics at conical intersections
Start date: 07 Apr 2008,
End date: 06 Apr 2010
"We aim to understand better the effect of conical intersections on chemical reaction mechanisms. Our approach will be to investigate the conditions under which resonance states can be induced in which the wave function is temporarily trapped in the upper cone of the intersection. Such ‘Slonczewski resonances’ are very likely to occur in a variety of chemical reactions, although very little is yet understood about the conditions under which they form. By trapping the system in such a state, one can expect to enhance certain reaction pathways over others, and to generate quantum interference which could favour particular outcomes of a reaction. We will carry out calculations in close collaboration with experimental groups, including the Zare group at Stanford. We will concentrate on two reactions (the hydrogen-exchange reaction, and the non-adiabatic quenching reaction of OH + H2) in which there is a strong chance of finding Slonczewski resonances. The challenging wave packet calculations will use the codes developed over the past 6 years in the Althorpe group, which use a system of absorbing and reflecting potentials to evaluate the propagations efficiently. The results will be analysed using a newly developed topological method, which has already proved very powerful in explaining the (experimentally observed) disappearance of Geometric Phase effects in the hydrogen-exchange reaction. This research provides excellent and apt training for the Marie-Curie Fellow, allowing him to extend his expertise on the electronic structure side of conical intersections to the quantum dynamics side. The EU is without doubt leading the world in the area of non-adiabatic dynamics and control, and hence the Fellow will be in a good position to develop further an exciting scientific research career within the EU."
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