Details of Grant 

EPSRC Reference:	GR/T08838/01
Title:	Quantum Dynamical Studies of Photo Dissociation inside van der Waals clusters.
Principal Investigator:	Meijer, Professor AJ
Other Investigators:
Researcher Co-Investigators:
Project Partners:
Department:	Chemistry
Organisation:	University of Sheffield
Scheme:	First Grant Scheme Pre-FEC
Starts:	01 January 2005	Ends:	31 December 2006	Value (£):	87,714
EPSRC Research Topic Classifications:	Chemical Structure Gas & Solution Phase Reactions
EPSRC Industrial Sector Classifications:	No relevance to Underpinning Sectors
Related Grants:
Panel History:
Summary on Grant Application Form
In this project we will develop computer programs to study photo dissociation inside van der Waals clusters. We will perform quantum dynamics calculations on the photo dissociation of hydrogensulfide (H2S) inside an argonhydrogensulfide van der Waals cluster, which forms an interesting test-case for the algorithms and methods to be developed and implemented. Experiments have shown that the Ar-SH moiety survives the H2S photo dissociation despite the fact that the energy pumped into the molecule is two orders of magnitude larger than the dissociation energy of the Ar-H2S bond. This was explained in terms of a gentle recoil mechanism, in which most excess energy is taken away by the departing H atom. The remainder is subsequently trapped in rotations and vibrations other than the van der Waals stretching mode.Quantum dynamics calculations on this system will be computationally demanding. Not only is the photo dissociation of Ar-H2S a four-atom (half) reaction, but we will also have to include non-adiabatic effects and total angular momentum effects into the calculations. These are elements, which are usually left out the a calculation like this. The major step forward to treat these kind of systems as rigorous as possible comes from the proposed implementation of the methods and algorithms on parallel computers. We aim to perform our calculations as rigorous as possible, so that they can be used as benchmarks for more approximate methods. We intend to investigate such methods towards the end of the project.
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Organisation Website:	http://www.shef.ac.uk