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

From: Masakatsu ITO <[email-masked]>
Date: Thu, 16 May 1996 22:07:44 +0900

Dear CCLers,

  I'm working about the isomerization dynamics of polyenes.
I found it's difficult to determine the van der Waals 
(Lennard-Jones) interation parameter with the ab-initio
energies of some geometries.
  Does anyone know the literature concerning those parameters 
of the atoms in polyenes(C4H6,C6H8 ...)? 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