Details of Award
NERC Reference : NER/T/S/2002/00030
Theoretical studies of key atmospheric association reactions: OH + NO2.
Grant Award
- Principal Investigator:
- Professor Sir D Clary, University of Oxford, Chemistry (Dyson Perrins)
- Co-Investigator:
- Dr D Rowley, University College London, Chemistry
- Co-Investigator:
- Professor N Kaltsoyannis, The University of Manchester, Chemistry
- Grant held at:
- University of Oxford, Chemistry (Dyson Perrins)
- Science Area:
- Atmospheric
- Overall Classification:
- Atmospheric
- ENRIs:
- Pollution and Waste
- Global Change
- Science Topics:
- Atmospheric Kinetics
- Abstract:
- The reaction OH+NO2+M --> HONO2+M is a key chemical reaction in the atmosphere that forms the nitric acid reservoir. There are current major uncertainties in the rate constant. It has been suggested that the reaction of OH with NO2 can also produce pernitrous acid (HOONO) and it is possible that this second channel is contributing to the uncertainty in the rate constant for producing HONO2. This project will extend to these polyatomic association reactions a new first-principles quantum theory recently developed by Clary and Charlo. The rate constant for the formation of both HONO2 and HOONO will be calculated as a function of temperature and pressure. The theory will combine quantum scattering methods for capture rates, resonances and vibrational energy transfer with high-quality electronic structure calculations of the potential energy surfaces.
- NERC Reference:
- NER/T/S/2002/00030
- Grant Stage:
- Completed
- Scheme:
- Directed Pre FEC
- Grant Status:
- Closed
- Programme:
- Core Strategic Measurements
This grant award has a total value of £101,366
FDAB - Financial Details (Award breakdown by headings)
| Total - T&S | Total - Staff | Total - Other Costs | Total - Equipment | Total - Indirect Costs |
|---|---|---|---|---|
| £2,075 | £62,045 | £5,189 | £3,514 | £28,540 |
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