| EPSRC Reference: |
GR/R47561/02 |
| Title: |
Quantum mode-selective effects in chemical reactions of alkanes |
| Principal Investigator: |
Clary, Professor Sir D |
| Other Investigators: |
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| Project Partners: |
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| Department: |
Oxford Chemistry |
| Organisation: |
University of Oxford |
| Scheme: |
Standard Research (Pre-FEC) |
| Starts: |
01 October 2002 |
Ends: |
30 September 2005 |
Value (£): |
160,357
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| EPSRC Research Topic Classifications: |
| Gas & Solution Phase Reactions |
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| EPSRC Industrial Sector Classifications: |
| No relevance to Underpinning Sectors |
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Summary on Grant Application Form |
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The aim of this proposal is to extend quantum reaction dynamics theory and computations to a new class of chemical reaction in the gas phase- the hydrogen abstraction reactions of polyatomic alkanes such as ethane, propane and butane. The reacting atoms will be H, CI, and O (3P). The proposer has developed a very powerful quantum technique to treat polyatomic reactions- the Rotating Bond Approximation. The aim will be to extend this theory to this new class of reactions. The work will involve the development of scattering theory and the construction of new potential energy surfaces which will be used in extensiv calculations on the reactions. These reactions raise several new features for quantum reaction dynamics, including the effect of the torsional mode of ethane on a reaction such as CI+C2H6 - C2H5+HCI, the difference in reactivity and mode selectivity of reactions of atoms with the primary or secondary H atom in C3H8 and the details of reactivity from different structural isomers of C4H10. It is also proposed to examine the importance of tunnelling for the rate constants for these hydrogen abstraction reactions.
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Key Findings |
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This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
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Potential use in non-academic contexts |
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This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
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Impacts |
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| Description |
This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk |
| Summary |
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| Date Materialised |
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Sectors submitted by the Researcher |
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This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
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| Project URL: |
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| Further Information: |
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| Organisation Website: |
http://www.ox.ac.uk |