Details of Grant 

EPSRC Reference:	GR/L05303/01
Title:	ACCURATE INTERMOLECULAR POTENTIALS AND PROPERTIES OF MOLECULAR CLUSTERS
Principal Investigator:	Stone, Professor AJ
Other Investigators:	Wales, Professor D
Researcher Co-Investigators:
Project Partners:
Department:	Chemistry
Organisation:	University of Cambridge
Scheme:	Standard Research (Pre-FEC)
Starts:	01 January 1997	Ends:	31 December 1998	Value (£):	101,450
EPSRC Research Topic Classifications:	Gas & Solution Phase Reactions
EPSRC Industrial Sector Classifications:
Related Grants:
Panel History:
Summary on Grant Application Form
This proposal concerns the development and application of our program ORIENT which treats the intermolecular forces between closed-shell atoms and molecules accurately and efficiently. We will extend this program to produce a product of widespread interest and importance. Specifically we will develop accurate descriptions of short-range interactions and provide for dynamically simulations and calculations of total energy densities of states and thermodynamic properties within the same framework. Accurate intermolecular forces and calculations of structure, dynamics and thermodynamics are needed to understand the structure and spectra of small Van der Waals complexes and to obtain insight into solvation and nucleation. In particular, atmospheric chemists studying climate change and ozone depletion require nucleation rates for water and acid hydrate clusters, and are currently forced to use very dubious estimates from classical nucleation theory. Crude force fields are also generally employed by pharmaceutical companies in drug design, and more realistic but economical representations of the intermolecular forces are urgently required. Having developed appropriate intermolecular potentials our first applications will be to the calculation of nucleation rates of interest to atmospheric chemists, and to the structure and spectra of complexes involving microsolvation, such as (H2O)nX- (X=halide), (H20nM+ (M=alkali metal), Arn...SF6 and Arn...benzene.
Key Findings
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Organisation Website:	http://www.cam.ac.uk