Details of Grant 

EPSRC Reference:	GR/M58184/01
Title:	MODELLING ENVIRONMENTAL EFFECTS WITH MOLPRO
Principal Investigator:	Wheatley, Dr R
Other Investigators:
Researcher Co-Investigators:
Project Partners:
Department:	Sch of Chemistry
Organisation:	University of Nottingham
Scheme:	Standard Research (Pre-FEC)
Starts:	01 January 2000	Ends:	31 December 2002	Value (£):	50,502
EPSRC Research Topic Classifications:
EPSRC Industrial Sector Classifications:	Chemicals No relevance to Underpinning Sectors
Related Grants:
Panel History:
Summary on Grant Application Form
The ab initio electron structure program Molpro is to be extended to calculate the effect of a molecule's environment on its properties. This environmental effect consists of the electrostatic interaction of the molecule with electrons and nuclei of surrounding molecules, and of the quantum-mechanical exchange of electrons between the molecule and its surroundings. The electrostatic effect will be calculated exactly. The exchange effect, which cannot be calculated exactly, will be approximately represented by a charge density overlap integral. The enhanced Molpro program will be used in preliminary applications including calculations of the properties of ions in solids, the properties of ions and molecules in liquids, and the effect of environment on simple chemical reactions.
Key Findings
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Organisation Website:	http://www.nottingham.ac.uk