Details of Grant 

EPSRC Reference:	GR/S48752/01
Title:	CCP6 Renewal: Quantum Dynamics of 4-Atom Reactions
Principal Investigator:	Althorpe, Professor SC
Other Investigators:	MIRANDA, Dr M Hutson, Professor JM
Researcher Co-Investigators:
Project Partners:
Department:	Chemistry
Organisation:	University of Exeter
Scheme:	Standard Research (Pre-FEC)
Starts:	01 April 2004	Ends:	31 August 2004	Value (£):	175,989
EPSRC Research Topic Classifications:	Gas & Solution Phase Reactions
EPSRC Industrial Sector Classifications:	Chemicals
Related Grants:
Panel History:	Panel Date Panel Name Outcome 28 Apr 2003 Chemistry Prioritisation Panel (Science) Deferred
Summary on Grant Application Form
Distribution and documentation of the codes to a wide research community.The Collaborative Computational Project on Molecular Quantum Dynamics (CCP6) comprises 18 research groups who collaborate to maintain the United Kingdom's high international standing in this essential research area. We apply for funds to continue this collaboration for 1 year, and to fund a chemistry-based research project, which will complement CCP6's existing physics-based project. The chemistry-based project will develop a set of codes for visualizing the quantum dynamics of 4-atom reactions. The codes will use a new quantum simulation method developed by the PI, which can interpret molecular beam data in terms of quantum 'movies' . One of the codes will add stereodynamics information to the movies, to probe how the reaction stereochemistry shows up in the experimentally measured scattering patterns. The ability of the codes to elucidate the (largely unknown) effects of quantum mechanics on such common processes as bond-selectivity and stereochemistry will be demonstrated, by applying the codes to interpret data recently measured for the H + H2O reaction family. The final version of the codes will be applicable generally to 4-atom reactions, and will be documented and distributed via the CCP6 program library.
Key Findings
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Organisation Website:	http://www.ex.ac.uk