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

Project Information

Grant agreement ID: FMBI971897

Project closed

Start date 1 September 1997

End date 31 August 1999

Funded under

• Specific research and technological development programme in the field of the training and mobility of researchers, 1994-1998

Total cost No data

EU contribution No data

Coordinated by

UNIVERSITY COLLEGE LONDON
United Kingdom

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.

Fields of science

• engineering and technology › electrical engineering, electronic engineering, information engineering › electronic engineering › computer hardware › supercomputers

Programme(s)

• FP4-TMR - Specific research and technological development programme in the field of the training and mobility of researchers, 1994-1998

Topic(s)

• 0302 - Post-doctoral research training grants
• TC02 - Reaction Mechanisms and Dynamics

Call for proposal

Data not available

Funding Scheme

RGI - Research grants (individual fellowships)

Coordinator

UNIVERSITY COLLEGE LONDON

• EU contribution: No data
• Address: Gordon Street 20 Christopher Ingold Labs. ; WC1 0AJ LONDON ; United Kingdom
• Total cost: No data

Participants (1)

Not available

Spain

• EU contribution: No data
• Total cost: No data