| EPSRC Reference: |
GR/L39889/01 |
| Title: |
NEW THEORIES OF CHEMICAL REACTIONS AND MOLECULAR COLLISIONS |
| Principal Investigator: |
Connor, Professor JNL |
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| Department: |
Chemistry |
| Organisation: |
Victoria University of Manchester, The |
| Scheme: |
Standard Research (Pre-FEC) |
| Starts: |
27 October 1997 |
Ends: |
26 April 2001 |
Value (£): |
156,993
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| No relevance to Underpinning Sectors |
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Summary on Grant Application Form |
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This application requests a 3 year PDRA, a project student, supercomputer time and related costs to develop new theories and computational methods for chemical reactions and energy transfer processes in order to predict and understand new effects in state-of-the-art experiments.The first accurate quantum scattering calculation of a light atom transfer process will be performed for a reaction which involves multiple (coupled) potential energy surfaces, including the effect of conical intersections (geometric phases) and spin-orbit interactions. Reactions of this type are extremely common, in particular radical reactions in combustion and atmospheric chemistry and H atom transfer process in physical organic chemistry. Quantities to be calculated include: state-to-state and total reaction probabilities, differential and integral cross sections and rate coefficients.A new method will be developed for the construction of global diabatic potential surfaces and their couplings, which will combine accurate long range potentials with short range ab initio electronic structure data.Powerful new theories to guild angular scattering experiments will be developed, in particular the nearside/farside technique and semi-classical complex angular momentum approach.The collaborators will make a contribution to the research worth 45,000 for salary and overheads and 120,000 for 500 supercomputer time, total contribution = 165, 000.
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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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