| EPSRC Reference: |
GR/S13972/01 |
| Title: |
Quantum Simulation of the Berry Phase Effect in Simple Reactions |
| Principal Investigator: |
Althorpe, Professor SC |
| Other Investigators: |
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| Researcher Co-Investigators: |
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| Project Partners: |
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| Department: |
Chemistry |
| Organisation: |
University of Exeter |
| Scheme: |
Standard Research (Pre-FEC) |
| Starts: |
01 April 2003 |
Ends: |
31 August 2004 |
Value (£): |
91,571
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| EPSRC Research Topic Classifications: |
| Gas & Solution Phase Reactions |
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| EPSRC Industrial Sector Classifications: |
| Chemicals |
No relevance to Underpinning Sectors |
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Summary on Grant Application Form |
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There has been enormous recent interest in the key role played by conical intersections in many non-adiabatic reactions, ranging from organic photochemistry to atmospheric chemistry. However, little is known about the importance of the Berry phase in such reactions. The Berry phase is unusual quantum effect which is likely to induce magnetic-like forces between atoms when a reaction path encircles a conical intersection. The aim this computational project is to obtain the first clear picture of the effect of the Berry phase on a reaction with a conical intersection. We will apply quantum simulation method, recently developed by the applicant, to the simplest reactions that have a conical intersection, namely H + H2 4 H2+ its isotopic variants. This will generate quantum wave packets, whose time-evolution will yield 'movies' of the motion of the atoms, showing explici how the reaction mechanisms are affected by the Berry phase. The movies will be verified experimentally by comparing the scattering properties c wave packets directly with molecular beam data. The computer programs written in the project will be applicable generally to three atom gas-phas reactions with conical intersections.
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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.ex.ac.uk |