activation complex, free energy calculation

y.k.y y.k.y at lycos.com
Fri Sep 29 13:23:16 EST 2000


For some simple reactions such as
    N2 + H2 -> N2H2
    N2H2 + H2 -> N2H4
etc,  I want to find the free energies of the activation
complexes, and other data that are useful in designing
catalysts for them.  Is it possible to do this on a
single PC and with free software?  Thanks alot!!

yan king yin
y.k.y at lycos.com

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