| EPSRC Reference: |
GR/L99623/01 |
| Title: |
DEVELOPMENT OF ON THE FLY SEMI-CLASSICAL AB INITIO DYNAMICS: APPLICATIONS TO PHOTOCHEMISTRY |
| Principal Investigator: |
Robb, Professor M A |
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| Department: |
Chemistry |
| Organisation: |
Kings College London |
| Scheme: |
Standard Research (Pre-FEC) |
| Starts: |
31 March 1998 |
Ends: |
30 March 2001 |
Value (£): |
119,277
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| No relevance to Underpinning Sectors |
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Summary on Grant Application Form |
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The proposal has a dual focus: the development of methods for the solution (within the CASSCF formalism) of the time-dependent Schrodinger equation for electronic motion coupled with nuclear dynamics using the resultant gradient which will be evaluated on the fly. This approach is fundamentally different from the traditional methods which used fitted potential surfaces and are consequently limited to a few nuclear degrees of freedom.While the unification of quantum chemistry with molecular dynamics began with the Car-Parrinello method, this method can not be used for exited state in general and for surface crossings inparticular. Thus the development of time-dependent CASSCF methods will provide a theoretically sound method for the study of radiationless processes occurring at surface crossings that we have demonstrated are the hub an photochemical mechanism.Out applications work will have a dual focus as well. On one hand we will look at projects that are focused on organic mechanistic photochemistry where dynamics is essential to predict and understand project distribution. On the other hand, we hope to complement experimental work in photophysics where ultra fast laser pulses provides are used to monitor reaction dynamics on the femtosecond time scale.
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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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