Subject: Re: CCL:Lennard-Jones Parameters

From: Harald Svedung <[email-masked]>
Date: Tue, 2 Mar 1999 10:23:38 +0100 (MET)

Hi Anatoli,

Have a look at the following papers:

T. A. Hallgren, J. Am. Chem. Soc. 114 (1992) 7827.
S. J. Weiner, P. A. Kollman, D. T. Nguyen, D. A. Case, J. Comp. Chem. 7 
(1986) 230.

Be aware that L-J potentials are generally quite hard in the repulsive 
region. We will in our next paper state that there is a need for 
systematic studies of hardness of interaction between atoms or molecules.
In some applications, e.g. collisional energy transfer, interaction 
steepness is important.

all the best
:-)
/Harald

On Mon, 1 Mar 1999, Anatoli Korkin wrote:

> Dear Colleagues,
> 
> 
> Sorry, it is probably a text book question. Does anyone knows a good 
> complilation of Lennard-Jones parameters, delta and epsilon, and 
> paper(s)/review(s) of methods of their calculations. 
> 
> Thank you,
> 
> Anatoli Korkin
> 
> -------This is added Automatically by the Software--------
> -- Original Sender Envelope Address: [email-masked]
> -- Original Sender From: Address: [email-masked]
> [email-masked]: Everybody | [email-masked]: Coordinator
> [email-masked]: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73
> Anon. ftp: www.ccl.net   | [email-masked] -- archive search
>              Web: http://www.ccl.net/chemistry.html 
> 

Harald Svedung (M.Sc.)                  phone:          +46-31-7722816
Department of Chemistry                 fax:            +46-31-167194
Physical Chemistry                      home phone:     +46-31-240897, +46-709223206	
Goeteborg University                    home e-mail:    [email-masked]
SE-412 96 Goeteborg, Sweden             www.che.chalmers.se/~svedung/