| EPSRC Reference: |
GR/N38459/01 |
| Title: |
VIBRATIONAL DYNAMICS OF THE TRIIODIDE ION IN SOLUTION AND GLASSES |
| Principal Investigator: |
Lynden Bell, Professor R |
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| Department: |
Sch of Mathematics and Physics |
| Organisation: |
Queen's University of Belfast |
| Scheme: |
Standard Research (Pre-FEC) |
| Starts: |
28 March 2001 |
Ends: |
27 March 2003 |
Value (£): |
79,773
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| No relevance to Underpinning Sectors |
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Summary on Grant Application Form |
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Simulations of solutions of triiodide in various solvents at various temperatures will be undertaken. The triiodide ion will be treated by a DIM empirical valance bond method which involves experimental data. The solvent will be treated by atomistic models. Solvent-solute interaction affects the Hamitonian nmatrix elements of the triiodide.The extent of distortion can be measured using existing Monte Carlo programmes, but simulation of the vibrational dynamics will require adaptation of a molecular dynamics code (DL_POLY) to include the DIM model for the triiodide ion.Vibrational dephasing of the symmetric and antisymmetric stretching modes will be measured directly and compared with predictions from force correlation functions and compared with reorientational correlation functions to investigate the reasons for apparent lack of temperature dependence. If time this work will be extended to the bending mode.
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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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| Project URL: |
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| Further Information: |
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| Organisation Website: |
http://www.qub.ac.uk |