Subject: Hydrogen bonds with DFT, summary

From: "Achim Lienke" <[email-masked]>
Date: Fri, 14 May 1999 18:06:00 SAST-2

A few weeks ago I posted the following question

> can anybody point me to a review which compares the accuracy of different DFT
> methods with respect to predicting the geometry and strength of 
> hydrogen bonds, especially for interactions between water and simple anions.

Thanks to all of the people who replied. It seems that there is not 
much literature about anion-water interaction with DFT, the best 
article I was pointed at is

Andrew Pudzianowski, J. Phys. Chem. 100, 4781-89 (1996)

He published a somewhat more detailed review in Recent Res. Devel. in 
Physical Chem., 1 (1997), which is hard to obtain in ordinary 
libraries. However, Andrew was very kind to send my a reprint and I 
am sure he will do that to another people interested 
([email-masked]) 

I received numerous replies to my question, about 90 % of them asked me to 
summarize the answers. For all those, who are more generally 
interested in a comparison of different methods I thought it might be 
a good idea to make a list on the web summarizing very briefly the 
content of useful articles in that area. This list is under

http://nitrogen.cem.uct.ac.za/achim/hbond.htm

and I am very happy to add other refs.

Achim

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Achim Lienke    
Department of Chemistry
University of Cape Town
Private Bag
Rondebosch 7701
South Africa

Phone: ++27-21-650-2325 or -2530
Fax: ++ 27-21-689-7499
email: [email-masked]
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