| EPSRC Reference: |
GR/M74443/01 |
| Title: |
SEMICLASSICAL RESONANCE THEORY OF MOLECULAR SPECTRA |
| Principal Investigator: |
Child, Professor M |
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| Department: |
Oxford Chemistry |
| Organisation: |
University of Oxford |
| Scheme: |
Standard Research (Pre-FEC) |
| Starts: |
02 September 1999 |
Ends: |
01 September 2000 |
Value (£): |
31,686
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| No relevance to Underpinning Sectors |
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Summary on Grant Application Form |
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Current work in the applicant's group shows that extensions of Kellman's semi-classical theory of anharmonic spectroscopic resonances can be strikingly successful in describing and predicting changes in higher overtone eigenvalue splitting patterns as the resonant coupling terms begin to dominante. For example the optimised Fermi-resonance hamiltonian of CHD3 predicts drastic qualitative changes in the quantal eigenvalue distribution starting at the 4th and 11th polyads, which are very precisely explained by the energies and properties of the fixed points of the corresponding classical Hamiltonian. The proposed research involves application of this theory to the extensive clustered overtone spectra of C2H2 for which only the pure bending polyads have been fully analysed. Preliminary spectroscopic parameters for construction of the relevant classical Hamiltonian are available from the work of Herman and others on the lower polyads. A second extension will be to the very congested spectrum of CH4 , using the parameters from Champion et al. The initial aim is to follow changes in the organisation of the vibrational spectrum - including Darling - Dennison and Fermi resonance coupling, but the ultimate aim is to understand the qualitative influences on the rotational structure as well.
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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.ox.ac.uk |