From chemistry-request@server.ccl.net Tue Jan 18 19:44:19 2000 Received: from ivory.trentu.ca (trentu.ca [192.75.12.103]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id TAA03581 for ; Tue, 18 Jan 2000 19:44:18 -0500 Received: from el1 ([204.225.13.50]) by trentu.ca (PMDF V5.2-32 #29543) with SMTP id <01JKUYYPJ4XO001MFE@trentu.ca> for chemistry@ccl.net; Tue, 18 Jan 2000 18:40:09 EST Date: Tue, 18 Jan 2000 18:43:46 -0500 From: Errol Lewars Subject: program to handle clusters of 10-100 atoms To: chemistry@ccl.net Message-id: <3884FAB2.52C@trentu.ca> Organization: Trent University MIME-version: 1.0 X-Mailer: Mozilla 3.01Gold (WinNT; I) Content-type: text/plain; charset=us-ascii Content-transfer-encoding: 7bit 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 ==========