From owner-chemistry@ccl.net Fri Apr 22 17:57:01 2011
From: "Roanld L Cook cookrl{}tda.com" <owner-chemistry]=[server.ccl.net>
To: CCL
Subject: CCL:G: Proxy for aluminum oxide surface
Message-Id: <-44456-110422173940-16199-duMIk8V+4xYqEwBYy4cXyA]=[server.ccl.net>
X-Original-From: "Roanld L Cook" <cookrl%tda.com>
Date: Fri, 22 Apr 2011 17:39:38 -0400


Sent to CCL by: "Roanld L Cook" [cookrl_+_tda.com]
Hi CCLers

I have been studying the interactions between organic bases and Al(OH)3.  I would like to move onto Al(OAl(OH)2)3 and larger surface segments.  Furthermore, I would like the bond lengths and bond angles to be those found in the aluminum surface oxide boehmite (AlOOH).  For the Al(OH)3 sudies I am using Gaussian 09 (which may be the wrong tool for the next series of calculations)to calculate the electron densities and then use the fch file as input into AIMALL to carry out atom in molecules electron density topology calculations.

My question is (and I have searched the Gaussian manual, the literature and the CCL archives)...is there any way to specify that the Al(OAl(OH)2)3 proxy for the aluminum oxide surface not be (relaxed, energy minimized)but only carry out the energy minimization for the organic and the interaction of the organic with the static surface? Pointers to relevant articles or books would also be appreciated

Rhanks

Ronald Cook
Principal Scientist
TDA Research, Inc
cookrl++tda.com