From owner-chemistry ":at:" ccl.net Wed Jun 18 06:21:00 2014
From: "Rina Dao rina.dao=-=gmail.com" <owner-chemistry .. server.ccl.net>
To: CCL
Subject: CCL: reaction barrier and the orbital gap
Message-Id: <-50226-140618051011-18057-9T+6zVdGjObpWNsfrNtXYg .. server.ccl.net>
X-Original-From: "Rina  Dao" <rina.dao]=[gmail.com>
Date: Wed, 18 Jun 2014 05:10:10 -0400


Sent to CCL by: "Rina  Dao" [rina.dao_._gmail.com]
Fellows,
I am wondering about the relationship between the calculated activation energy 
and the (also calculated)energy gap of frontier orbitals of the substrate. For 
example, I have done some calculation on the LUMO orbital of one reactant and 
the HOMO of the other(they are the best energy match).  So, does the Ea have 
inner connection with the "gap"? Or, could  the Ea be regarded almost equal to 
the difference of energy of one molecule's LUMO and the other's HOMO ?