| EPSRC Reference: |
GR/M75310/02 |
| Title: |
CALCULATING THE SPECTRA OF WEAKLY-BOUND MOLECULAR TRIMERS |
| Principal Investigator: |
Clary, Professor Sir D |
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| Department: |
Oxford Chemistry |
| Organisation: |
University of Oxford |
| Scheme: |
Standard Research (Pre-FEC) |
| Starts: |
17 January 2003 |
Ends: |
16 January 2004 |
Value (£): |
53,089
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| No relevance to Underpinning Sectors |
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Summary on Grant Application Form |
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High-resolution infrared spectra have been measured recently for weakly-bound molecular trimers such as (HF) 3 and (H2O) 3. This data provides an urgent need for reliable quantum mechanical methods capable of calculating ro-vibrational bound states and spectra of molecular trimers to help interpret these spectra and test potential energy surfaces including three-body terms. Such calculations represent a major challenge due to the strongly anharmonic nature of the vibrations, which cannot be treated using conventional co-ordinate systems such as normal modes. In this research project, new methods for performing bound-state calculations on the weakly-bound trimers (H2) 3, (HF) 3, (HCl) 3 and (H2O) 3 will be developed. A combination of the filter diagonalisation method, potential-optimised discrete variable representation and dimensionality decoupling methods will be developed for this purpose. The new methods and results will not only be relevant to experiments, and testing and optimising potential energy surfaces, but will also act as benchmarks to test the accuracy of approximate methods of calculations that are more readily applied to higher clusters such as tetrameters and pentameters.
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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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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 |