Subject: program to handle clusters of 10-100 atoms

From: Errol Lewars <[email-masked]>
Date: Tue, 18 Jan 2000 18:43:46 -0500

2000 Jan 18

Hello,

	A colleague in my Department has looked at the mass spectra of clusters
consisting of one K+ surrounded by several KCl molecules (or ion-pairs,
if you prefer), and clusters of one Cl- surounded by several KCl
molecules (this latter with _negative_-ion mass spec). I think these can
be thought of as K+ solvated with KCl, and Cl- solvated with KCl. He's
found that some clusters are particularly prominent, as if there were
certain magic numbers of stable KCl "solvent" molecules (a bit
reminiscent of prominent clusters in Cn mixtures, where a big C60 peak
led to the hypothesis of buckminsterfullerene).

QUESTION:
Is there a program that will handle from a few up to about 100 KCl
molecules plus a K+ or Cl- ion? Please note that these clusters may not
be simple periodic systems like a KCl crystal. I don't know if they can
even be viewed as doped KCl crystal. We are looking for a
rationalization of the fact that clusters of certain sizes seem to be
favored.

  Thanks

    E. Lewars
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