| EPSRC Reference: |
GR/L13056/01 |
| Title: |
QUANTUM DYNAMICS OF CHEMICAL REACTIONS |
| Principal Investigator: |
Balint-Kurti, Professor G |
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| Department: |
Chemistry |
| Organisation: |
University of Bristol |
| Scheme: |
Standard Research (Pre-FEC) |
| Starts: |
30 January 1997 |
Ends: |
29 August 1997 |
Value (£): |
21,998
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Summary on Grant Application Form |
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Time-dependent quantum mechanical methods will be developed to compute reactive scattering cross sections for gas phase atom-diatom chemical reactions. A version of the resulting wave packet code suitable for parallel computing architectures will also be developed. The methods will be applied to the O(1D) + HD OH + D or OD + H reaction in 3 dimensions. The OH/OD branching ratio, a sensitive measure of the quality of the underlying potential surfaces, will be determined, as well as the mechanism of reaction which probably involves insertion. Any resonance structure observed in the computed cross sections will be analysed. Complications arising from the conical intersection between the two lowest symmetric (ie 1A) surfaces will also be considered.
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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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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.bris.ac.uk |