Details of Grant 

EPSRC Reference:	EP/I002499/1
Title:	International Collaboration in Chemistry: Quantum Dynamics of 4-Atom Bimolecular Reactions
Principal Investigator:	Althorpe, Professor SC
Other Investigators:
Researcher Co-Investigators:
Project Partners:
Department:	Chemistry
Organisation:	University of Cambridge
Scheme:	Standard Research
Starts:	01 October 2011	Ends:	30 September 2015	Value (£):	192,067
EPSRC Research Topic Classifications:	Atoms & Ions Gas & Solution Phase Reactions
EPSRC Industrial Sector Classifications:	No relevance to Underpinning Sectors
Related Grants:
Panel History:	Panel Date Panel Name Outcome 30 Sep 2010 NSF/EPSRC Chemistry Proposals 2009 Announced
Summary on Grant Application Form
The proposed research will build on a recent series of collaborations between the experimental group of R.N. Zare (Stanford University) and the theoretical group of S.C. Althorpe (University of Cambridge). In this work, we have studied the simplest chemical reaction (H + H2 -> H2 + H and isotopic variants) at an unprecedented level of detail and rigor, both experimentally and theoretically, using time-dependent wave packets to interpret the experimental scattering data. Surprisingly, this has revealed a variety of unusual mechanistic effects that result from the quantum properties of the hydrogen nuclei, and which have implications for a wide range of other chemical reactions. The aim of this proposal is to extend these studies to one of the simplest 4-atom reactions: H + H2O -> H2 + OH. The significance of the extra atom is that it allows for a variety of effects that a 3-atom reaction such as H + H2 is obviously too simple to capture, such as stereodynamical processes, and the effect of mode-selectivity on the wave function at the transition state.The theoretical part of this collaboration will extend to 4-atoms the 'plane wave packet method' of Althorpe and co-workers, in which the scattering into space of the products of a reaction is described by time-evolving wave packets which can be mapped directly onto experimentally measured state-to-state differential cross sections. The wave packets will be computed using a new 4-atom reactive scattering code, developed recently under the aegis of CCP6 (UK Collaborative Computational Project on Molecular Quantum Dynamics). The cross sections will be measured by the Zare group, using an extension of a newly constructed instrument for imaging the three-dimensional velocity distribution of photoionized products from photoinitiated chemical reactions. By bringing together theory and experiment in this way, we will be able to probe much more deeply into the dynamics than would be possible if either were applied independently. In particular, the experimental data will be used to scan the cross sections, so that the expensive computations can focus on those final states that are most likely to correspond to interesting dynamical effects. The exchange of information between experimental data will also be used to reduce the number of calculations that need to be carried out (by interpolation), and the theoretical results will in turn allow more precise measurements of the angular dependence to be extracted from the raw experimental data. We are confident that this strategy will result in the first time-dependent wave functions describing the scattering into space of products from a 4-atom reaction, at a much lower computational cost than could be achieved by theory acting alone.
Key Findings
This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
Potential use in non-academic contexts
This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
Impacts
Description This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk Summary Date Materialised
Sectors submitted by the Researcher
This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
Project URL:
Further Information:
Organisation Website:	http://www.cam.ac.uk