Subject: Re: CCL:van der Walls complexes

From: [email-masked] (Dawn Friedman)
Date: Mon, 1 May 95 06:21:59 -0400

Klemperer's group here has done a batch of them -- the latest paper is
by Fu-Ming Tao and William Klemperer, J. Chem. Phys. 101(2), 15 July 1994,
p.1129, and discusses Ar-HF, Ar-H2O, and Ar-NH3.  They use their own
scheme of basis set construction, which includes a few functions centered
in the middle of the VdW bond and a small number of polarization functions,
rather than the massive set of polarization functions required to recover
more than 60-75% of the experimental potential well depths for Ar 
complexes.  With this specialized basis set and a complete MP4 post-HF
treatment, they can reproduce 92-95% of the experimental potential
depths for rare gas  VdW complexes.
  
  It seems clear from the reprin I'm skimming that this is a diabolically
demanding system to do MO calculations on.  If you don't use at least
MP2 on top of the Hartree-Fock calculation, no matter how good the basis
set, you don't even get a potential well.  Better you than me, guys.
I had my fun with this stuff when I tried the sodium-ozone reactions...
  
  The Klemperer basis set is given right in the paper, a generous touch.
  
  I'm going to go and pin this reprint back on the display wall now.
Hope this helps.  Feel free to forward this to the list or to other
enquirers as needed.
  
  --Dawn Friedman
[email-masked]

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From: Kaszuba <[email-masked]>
Date: Mon, 1 May 1995 12:46:12 -0600 (MDT)

Does anyone have knowledge of or references for diffusion coefficients 
for gasses in ice?

Thank you

John P. Kaszuba
Dept of Geology
Colorado School of Mines
Golden, CO  80401

(303)273-3066