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Supercomputing pp 155-160 | Cite as

Craving for a Supercomputer: For the Study of Catalysis and of Geometries of HCCN

  • Occhio Nomura

Abstract

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.

Keywords

Chemical Bond Configuration Interaction Triangular Form Central Carbon Atom Configuration Interaction Method 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Copyright information

© Springer-Verlag Tokyo 1991

Authors and Affiliations

  • Occhio Nomura
    • 1
  1. 1.Laboratory of CatalysisRIKEN (The Institute of Physical and Chemical Research)Wakoh, SaitamaJapan

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