| EPSRC Reference: |
GR/L70233/01 |
| Title: |
QUANTUM SCATTERING CALCULATIONS ON SN2 REACTIONS |
| Principal Investigator: |
Clary, Professor Sir D |
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| Department: |
Chemistry |
| Organisation: |
UCL |
| Scheme: |
Standard Research (Pre-FEC) |
| Starts: |
30 June 1998 |
Ends: |
29 June 2001 |
Value (£): |
122,766
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| No relevance to Underpinning Sectors |
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Summary on Grant Application Form |
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Realistic quantum calculations on chemical reactions have matured in recent years and several such calculations have now been reported on reactions containing three and four atoms. The aim of this proposal is to extend quantum scattering theory beyond four atoms to the Sn2 reactions Y- + CH3x -> CH3Y + X- (X,Y = F, Cl, Br, I). Potential energy surfaces already developed and based on ab initio calculations recently found this to v a powerful method in its first application to the OH + H2 -H2O + H reaction. Our results will be compared with those obtained in several experiments (including rate constants, photodetachments and femo-spectroscopy measurements) and the validity of transition state theory for these halogen atoms affect these reactions. Also, the effect of exciting examination will be done on how different halogen atoms affect these reactions. Also, the effect of exciting different vibrational and rotational modes of CH3x will be studied with the intention of stimulating new laser-selected reaction dynamics experiment on these reactions. A successful study on these SN2 reactions will take quantum scattering theory to a new class of polyatomic reactions of real chemical relevance.
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Key Findings |
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Potential use in non-academic contexts |
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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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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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