| EPSRC Reference: |
GR/L12011/01 |
| Title: |
MULTICONFIGURATIONAL SEMIEMPIRICAL MOLECULAR ELECTRONIC STRUCTURE |
| Principal Investigator: |
Knowles, Professor PJ |
| Other Investigators: |
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| Department: |
School of Chemistry |
| Organisation: |
University of Birmingham |
| Scheme: |
Standard Research (Pre-FEC) |
| Starts: |
07 October 1996 |
Ends: |
06 October 1999 |
Value (£): |
122,883
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Summary on Grant Application Form |
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A new method for computing the lectronic structure of molecules is proposed. The method has its roots in standard semiempirical techniques, but is also based on ab initio multiconfigurational wavefunction approaches. A particular feature of the method is that it is not limited to ground electronic states through the usual single-determinant formalism; by construction, the first few valence states of all constituent atoms and diatomic molecules are represented at all internuclear separations without error. This feature will enable reliable investigation of dissociative processes and electronically excited states. The method will be implemented in the first instance for first-row elements. Once full understanding of the exact optimum form of the theory is reached, an efficient computer implementation will be programmed, and generalisation to the complete periodic table initiated. The method will be critically evaluated on a set of test molecules, and will be applied to a number of experimentally-relevant chemical problems.
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Key Findings |
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This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
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Potential use in non-academic contexts |
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This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
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Impacts |
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| Description |
This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk |
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| Date Materialised |
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Sectors submitted by the Researcher |
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This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
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| Project URL: |
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| Further Information: |
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| Organisation Website: |
http://www.bham.ac.uk |