Response to "Comment on a Critique of the Instantaneous Normal Mode (INM) Approach to Diffusion"
J. Daniel Gezelter, Eran Rabani, and B. J. Berne
Department of Chemistry and Center for Biomolecular Simulation,
Columbia University, 3000 Broadway, New York, New York 10027
In our original critique [J. Chem. Phys. 107, 4618
(1997)] of the Instantaneous Normal Mode (INM) theory for
self-diffusion, we concentrated on atomic Lennard-Jones systems, in
which we found a large number of ``false-barrier'' modes. These are
modes which quench to the same local minimum from either side of the
imaginary frequency region. We now extend our inquiry to a molecular
system (CS2), and find very similar results to what we
observed in the atomic system, i.e. a large number imaginary frequency
instantaneous normal modes that persist into the crystalline solid.
