Subject: Re: CCL:Free Energy of Aluminium Hydroxide species

From: Karl Irikura <[email-masked]>
Date: Mon, 13 May 1996 09:50:41 -0400

>    The reply was basically that I thought such data was available in
>standard compilations like the JANAF tables, Gurvich tables, etc.
>
>
>    As a related point, I'm "theoretical chemist/physicist" who is _not_ a
>quantum chemist (stat mech actually), I'd like to ask/challenge the group
>with a question:
>
>    Why not use Group Contribution Methods for such calculations?  Surely
>their accuracy is as good as or better than the current state of the art for
>the QM approach.  If I'm wrong, pls enlighten me.
>

>W. R. Smith                        Professor

There will be a symposium on just this topic at the 212th American Chemical
Society National Meeting in Orlando, Florida (Aug. 25-29, 1996).  It will
include the usual technical talks by leading scientists and engineers and
also a two-hour Panel Discussion about the industrial needs for
thermochemical data.  Flyer below:

                  -- Symposium announcement -- 
                                
                  COMPUTATIONAL THERMOCHEMISTRY

American Chemical Society	COMP Division
212th National Meeting		Orlando, Florida
                		August 25-29, 1996

 ...including any computer-based means for predicting the thermochemical
properties of a substance. This encompasses everything from group methods
to high-level ab initio calculations.  Potential topic areas include:

          * Advances in Group Contribution Techniques
          * New Software to Predict Thermochemistry
          * New Computational Techniques
          * Validation of Predictive Methods
          * Applications of Techniques to Practical Problems

In addition to the technical presentations, there will be a panel discussion
of the needs for and applications of accurate thermochemical data.  The panel
is intended to represent the users of thermochemical data in areas such as
chemical processing, microelectronics, atmospheric modeling, and the military.

The following speakers have accepted invitations to the symposium: 
A. D. Becke (Queen's University); S. W. Benson (University of Southern
California); J. W. Bozzelli (New Jersey Institute of Technology);
C. J. Cramer (University of Minnesota); L. A. Curtiss (Argonne
National Laboratory); D. A. Dixon (Pacific Northwest National Laboratory);
E. S. Domalski (National Institute of Standards and Technology);
R. S. Drago (University of Florida); K. Harrison (University of Southern
Alabama);  A. J. Holder (University of Missouri); T. J. Lee (NASA Ames
Research Center); M. L. Mavrovouniotis (Northwestern University);
C. F. Melius (Sandia National Laboratories); G. A. Petersson (Wesleyan
University); P. Politzer (University of New Orleans); D. W. Rogers (Long 
Island University); P. E. M. Siegbahn (University of Stockholm); T. Ziegler
(The University of Calgary).

[Abstract deadline was Apr. 19.]

Dr. Karl K. Irikura                      	Dr. David J. Frurip
National Institute of Standards & Technology 	The Dow Chemical Company
(301) 975-2510                          	(517) 636-2446
fax 301-975-3670                        	fax 517-638-6027
irikura @ enh.nist.gov                  	dfrurip @ dow.com