Subject: Lennard-Jones 6-12 parameters of the atoms in polyenes?

From: Masakatsu ITO <[email-masked]>
Date: Thu, 23 May 1996 00:16:35 +0900

Dear CCLers,

  I have received the e-mail telling my previous query of the same
subject is vague. So I try to restate with more information.

  Now I'm investigating the polyene isomerization on the basis of
ab-initio calculations and molecular dynamics simulation. I've
determined the parameters of the model hamiltonian by a least-
square fitting with the ab-initio energies of some geometries.
  I've obtained resonable fits except for the van der Waals interaction
parameters. But MD trajectories for these parameters show 
some strange behaviors.
Therefore if there are reliable parameters of polyenes(C4H6,C6H8 ...),
I'd like to use them. 
 Does anyone know the literature concerning those parameters?
Any hints or comments are welcomed.
 Thanks in advance.

Masakatsu Ito, PhD student
Department of Structual Molecular Science
The Graduate University for Advanced Studies
Tel 81(Japan)-52-789-3656 Fax 81(Japan)-52-789-3551
E-mail [email-masked]
Web http://www.chem.nagoya-u.ac.jp/~mito/mito.html