Objective
Research objectives and content
There are a lot of organic reactions which have clasically been benchmark reaction . These reactions called SN2 or 'Walden inversion' reactions involve inversion of the methyl group during the reaction.
My proposal is apply rigoruos quantum scattering theory to these four-atom reactions. I want to extent the arrangement-channel hyperspherical coordinate theory to these reactions and perform systematic and extensive calculations on them.
Quantities calculated will include state-to-state reaction probabilities, cross sections and rate constans together with lifetimes of the reactions complexes.
This job will demand new theoretical and computational challenges on how to treat the methyl umbrella vibration, how to deal with the j and k quantum states of reactants and products and how to tackle sytematically the other vibrational degrees of freedom.
Training content (objective, benefit and expected impact)
All these interesting problems can be realistically and systematically dealt with and will benefit much by exploiting the powerful computational facilities at UCL.
I will learn the most modern methods of theoretical chemistry, computer modelling and their applications.
New theoretical methods for studying SN2 reactions will result. Links with industry / industrial relevance (22)
Fields of science (EuroSciVoc)
CORDIS classifies projects with EuroSciVoc, a multilingual taxonomy of fields of science, through a semi-automatic process based on NLP techniques. See: The European Science Vocabulary.
CORDIS classifies projects with EuroSciVoc, a multilingual taxonomy of fields of science, through a semi-automatic process based on NLP techniques. See: The European Science Vocabulary.
- natural sciences chemical sciences organic chemistry organic reactions
- natural sciences physical sciences quantum physics
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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)
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.
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.
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
WC1 0AJ LONDON
United Kingdom
The total costs incurred by this organisation to participate in the project, including direct and indirect costs. This amount is a subset of the overall project budget.