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Theoretical study of the reactivity in polyatomic systems - the o - 3p - +h2s, o - 1d - +h2s and o - 1d - +ch4 reactions

Objective



Research objectives and content
The object of the research project is to perform a detailed RBA quantum-mechanical study of the 0(3P)+H2S, O(1D)+H2S and O(1D)+CH4 reactions. The RBA method will be improved to deal with such complex systems. The first step of the project will be the fitting of an analytical potential energy surface for each system using an advantageous model developed during my Ph. D. period. Afterwards, the classical trajectory method will be used to get preliminary results and to refine the PESs. Finally, the RBA method will be applied. The results will be compared with available experimental data.
Training content (objective, benefit and expected impact)
The theoretical interest of this project is mostly related to the improvement of the RBA method to be used for polyatomic reactions involving electronically excited atoms and long-lived complexes and being characterised by very deep potential wells. Furthermore, the theoretical study of such reactions is a state-of-the-art computational challenge; therefore, last generation supercomputers and modern programming techniques will be used. The practical interest of the project concerns the key role of the 0(3P)+H2S, O(1D)+H2S and O(1D)+CH4 reactions in atmospheric and high-temperature combustion processes. In spite of their interest these reactions have never been studied theoretically so far.

Funding Scheme

RGI - Research grants (individual fellowships)

Coordinator

UNIVERSITY COLLEGE LONDON
Address
Gordon Street 20 Christopher Ingold Labs.
WC1 0AJ London
United Kingdom

Participants (1)

Not available
Spain