| Research Projects Supported by HKU's High Performance Computing Facilities |
| Researcher: |
| Dr Allan S C Cheung and Dr Glenna S M Tong |
| Project Title: |
| Ab initio Quantum Mechanical Calculations of Metal–containing Molecules |
| Project Description: |
|
We perform high level (MCSCF)
calculations with large basis set to understand the electronic structure of
the metal-containing molecules. Our theoretical calculations provide useful
predictions of electronic transition energies, equilibrium structure and
vibrational constants. This information will also be used to assist the
assignment of experimental spectra. The electronic structures and spectroscopic parameters of the ground and excited states of the first row transition metal phosphides and alkiali metal-noble metal diatomic molecules have been calculated using density functional theory. |
| Project Duration: |
| January 2001 to December 2003 |
| Project Significance: |
| The results of these calculations are useful to the area of material science research and molecular spectroscopy. Since the university and the research community is interested in applied research such project are timely and also supportive to this imitative. |
| Results Achieved: |
|
We have published two papers with
our research results in leading international high impact factor journals: 1. G. S-M. Tong and A.S-C. Cheung, Density Functional Theory Study of Alkali Metal-Noble Metal Diatomic Molecules, Journal of Physical Chemistry A Vol. 106, P.11637-11643 (2002) 2. G. S-M. Tong, G. H. Jeung and A.S-C. Cheung Theoretical Studies of the First-row Transition Metal phosphides, Journal of Chemical Physics, Vol. 118, P. 9224-9232 (2003) |
| Remarks on the Use of High Performance Computing Cluster: |
| The availability of high-speed parallel processing facilities of the university is a key to the success of our research project. Such ab initio calculations are generally known to be time consuming and demanding on computation time and capacity. |
| Email Address: |
| hrsccsc@hku.hk (Dr Cheung) |