| EPSRC Reference: |
GR/K82338/01 |
| Title: |
CALCULATIONS ON SMALL MOLECULES & MOLECULAR CLUSTERS |
| Principal Investigator: |
Dyke, Professor J |
| Other Investigators: |
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| Department: |
Sch of Chemistry |
| Organisation: |
University of Southampton |
| Scheme: |
Standard Research (Pre-FEC) |
| Starts: |
12 December 1996 |
Ends: |
11 December 1999 |
Value (£): |
15,256
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Summary on Grant Application Form |
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This proposal outlines a computational programme of work consisting of two parts. (1) In the first part, the relative intensities of vibrational components in vibrationally resolved photoelectron spectra of tri- and tetra-atomic molecules will be used to determine the geometry change on ionisation for each band via a series of Franck-Condon calculations. (2) In the second part, density functional calculations are proposed on metal oxide lattices to investigate the effects of defects in a lattice and understand the principles of metal ion diffusion. The approach used to model perfect and defective bulk solids will be to choose a quantum chemical cluster, which is representative of part of the solid of interest, and embed it in the surrounding lattice.
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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.soton.ac.uk |