Craving for a Supercomputer: For the Study of Catalysis and of Geometries of HCCN
Catalysis is a field in which there is the prospect for supercomputers to play a great role. A triangular shape of HCCN was predicted by large-scale computations. This geometry is possible from a theoretical point of view, but has not been experimentally observed. The shape of this molecule has been in dispute between theorists and experimentalists, both of whom are leading scientists in their own field. The former assert that is has a carbene-type bond, while the latter, an allene-type bond. The problem is not yet settled, in spite of the new techniques developed for the molecule.
KeywordsChemical Bond Configuration Interaction Triangular Form Central Carbon Atom Configuration Interaction Method
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