Theoretical Studies of Weak Interactions of Light Atoms.
Final rept. 1 Jan 95-31 Dec 95,
MARYLAND UNIV COLLEGE PARK DEPT OF CHEMISTRY AND BIOCHEMISTRY
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Four new workstations were acquired, and five existing workstations were upgraded to use in continuing investigations of weak interactions between atomic boron and various atomic and molecular partners Ar, H2, N2. The theoretical techniques used involved i the ab initio determination of potential energy surfaces, ii the quantum determination of bend-stretch levels of weakly bound complexes, and iii the simulation, using genetic algorithm and diffusion Monte-Carlo techniques, of the structure of larger clusters. The acquisition of the new workstations has made possible new calculations, at a level of complexity and sophistication not hitherto possible. These calculations have allowed the interpretation of ongoing, related experimental work at the The Johns Hopkins University.
- Inorganic Chemistry
- Physical Chemistry
- Atomic and Molecular Physics and Spectroscopy
- Quantum Theory and Relativity