| EPSRC Reference: |
GR/K83809/01 |
| Title: |
NONLINEAR DYNAMICS AND SPECTRA OF MOLECULES |
| Principal Investigator: |
Roberts, Professor M |
| Other Investigators: |
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| Project Partners: |
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| Department: |
Mathematics |
| Organisation: |
University of Warwick |
| Scheme: |
Standard Research (Pre-FEC) |
| Starts: |
03 November 1997 |
Ends: |
02 November 2000 |
Value (£): |
120,156
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| EPSRC Research Topic Classifications: |
| Non-linear Systems Mathematics |
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| EPSRC Industrial Sector Classifications: |
| No relevance to Underpinning Sectors |
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Summary on Grant Application Form |
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The aims of this project are to develop and apply classical and semi-classical techniques to the prediction and explanation of rovibrational spectra of small symmetric molecules. In particular recent advances in the theory of symmetric Hamiltonian systems will be used to locate and analyse relative equilibria (i.e. steady rotations), periodic solutions and invariant tori in the phase space of classical molecular rovibrational Hamiltonians. Semi-classical methods will then be used to predict the energy levels and symmetry species of wavefunctions localised around these classical trajectories. The results will be compared with exact quantum calculations for specific molecules, including H2O, H3+ and O3.These techniques will be used to provide theoretical explanations of a number of observed phenomena in molecular spectroscopy, notably the patterns of clustering of energy levels (or lack thereof for H2)) that are seen at high angular momenta, and the regularities that are observed in the dissociation spectra of H3+. The results are expected to lead to advances in the interpretation of molecular spectra, and hence applications to chemical reaction dynamics and the chemistry of astronomical bodies.
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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.warwick.ac.uk |