Objective
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.
Fields of science (EuroSciVoc)
Keywords
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Project’s keywords as indicated by the project coordinator. Not to be confused with the EuroSciVoc taxonomy (Fields of science)
Programme(s)
Multi-annual funding programmes that define the EU’s priorities for research and innovation.
Multi-annual funding programmes that define the EU’s priorities for research and innovation.
Topic(s)
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Calls for proposals are divided into topics. A topic defines a specific subject or area for which applicants can submit proposals. The description of a topic comprises its specific scope and the expected impact of the funded project.
Call for proposal
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Procedure for inviting applicants to submit project proposals, with the aim of receiving EU funding.
FP7-PEOPLE-2007-2-1-IEF
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Funding Scheme
Funding scheme (or “Type of Action”) inside a programme with common features. It specifies: the scope of what is funded; the reimbursement rate; specific evaluation criteria to qualify for funding; and the use of simplified forms of costs like lump sums.
Funding scheme (or “Type of Action”) inside a programme with common features. It specifies: the scope of what is funded; the reimbursement rate; specific evaluation criteria to qualify for funding; and the use of simplified forms of costs like lump sums.
Coordinator
CB2 1TN CAMBRIDGE
United Kingdom
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