| EPSRC Reference: |
GR/R10172/01 |
| Title: |
The Systematic Intermolecular Potential Extrapolation Routine (Simper) |
| 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: |
30 May 2001 |
Ends: |
29 May 2004 |
Value (£): |
184,232
|
| EPSRC Research Topic Classifications: |
|
| EPSRC Industrial Sector Classifications: |
|
| Related Grants: |
|
| Panel History: |
|
|
Summary on Grant Application Form |
|
Direct quantum-mechanical calculations of the intermolecular potential energy surfaces of Ar-CO, He-X and He2-X (X= ammonia and benzene) will be performed. A new programme (SIMPER) will be developed, tested, and used to extrapolate these calculations to spectroscopic accuracy. The resulting potential energy surfaces will be used in calculations of the bound states of Ar-CO and in Diffusion Quantum Monte Carlo Simulations of the behaviour of ammonia and benzene molecules in superfluid helium.The SIMPER methodology relies on the fact that the most important components of the intermolecular potential (the multipolar dispersion energy coefficients, the electrostatic interaction energy, and the charge density overlap) can be calculated with least effort. The novelty of this proposal lies in the way in which this information can be used to extrapolate direct intermolecular potential energy calculations to higher accuracy, and in the systematic way in which it is being done, resulting in an 'off-the-shelf' computer programme which can be used by a wide section of the scientific community.
|
|
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.nottingham.ac.uk |