| EPSRC Reference: |
GR/M04372/01 |
| Title: |
UPGRADE OF COMPUTER FACILITIES FOR REACTION DYNAMICS CALCULATIONS |
| Principal Investigator: |
Clary, Professor Sir D |
| Other Investigators: |
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| Department: |
Chemistry |
| Organisation: |
UCL |
| Scheme: |
Standard Research (Pre-FEC) |
| Starts: |
01 April 1998 |
Ends: |
31 March 2001 |
Value (£): |
127,101
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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 proposal is for an upgrade of the computer facilities used by professor Clarys group at UCL to enable new calculations to be done on a variety of projects ranging from basic molecular physics, to surface science to bio-molecules.The new calculations all have links with experiment and several have important applications. A main project will be extending quantum scattering calculations to several problems including the OH+H2->H2O+H reaction for higher collision energies and various isotopes; organic SN2 reactions such as X- + CH3Y ->CH3X +Y- (X, Y = F, Cl, Br, I); fast reactions important in interstellar chemistry such as C+C2H2->C3H+H; reactions important in atmosphericchemistry such as the highly vibrationally excited reaction 02 (high v) +N2 ->N2 O+O, the times taken for photo-induced bond breaking in Mn2 (CO)10; and dynamics of doubly charged O3++ that dissociates to form O2+ n+ O+.Calculations will also be done on the recombination of H atoms on the surface of graphite to produce gas phase H2 in selected ro-vibrational quantum states. This is thought to be the main route for producing H2 in astrophysical environments.We will also do extensive simulations on water clusters, hydrated biomolecules and methanol clusters using our quantum diffusion quantum Monte Carlo computer codes.
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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 |
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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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