From owner-chemistry@ccl.net Sun Apr 24 19:12:00 2011
From: "Sidi Mohamed Mekelleche sidi_mekelleche]*[hotmail.fr" <owner-chemistry!^!server.ccl.net>
To: CCL
Subject: CCL:G: CCL RMS curve
Message-Id: <-44458-110424135636-7057-NM+zviJIZc73rzhPZw5xfg!^!server.ccl.net>
X-Original-From: "Sidi  Mohamed Mekelleche" <sidi_mekelleche:-:hotmail.fr>
Date: Sun, 24 Apr 2011 13:56:35 -0400


Sent to CCL by: "Sidi  Mohamed Mekelleche" [sidi_mekelleche**hotmail.fr]
Dear CCLers,

In addition of the curve E=f(IRC reaction coordiante), the curve RMS= f(IRC reaction coordiante) is very important to deduce the nature (one-stage conceretd vs. conceted two-stage) of the mechanism of the bond-formation process of the two sigma bonds in a Diels-Alder or 1,3 cycloaddition reaction.

My question is "What is the significance of the gaussian shape of the combinaison of two guassian shapes of the curve RMS=f(IRC coordiante)" ?

Sincerely,


From owner-chemistry@ccl.net Sun Apr 24 19:48:01 2011
From: "Sidi Mohamed Mekelleche sidi_mekelleche++hotmail.fr" <owner-chemistry*server.ccl.net>
To: CCL
Subject: CCL:G: RMS curve
Message-Id: <-44459-110424135400-28072-0iJJwONwauzqU8L0Cs57tw*server.ccl.net>
X-Original-From: "Sidi  Mohamed Mekelleche" <sidi_mekelleche/./hotmail.fr>
Date: Sun, 24 Apr 2011 13:53:58 -0400


Sent to CCL by: "Sidi  Mohamed Mekelleche" [sidi_mekelleche-$-hotmail.fr]
Dear CCLers,

In addition of the curve E=f(IRC reaction coordiante), the curve RMS= f(IRC reaction coordiante) is very important to deduce the nature (one-stage conceretd vs. conceted two-stage) of the mechanism of the bond-formation process of the two sigma bonds in a Diels-Alder or 1,3 cycloaddition reaction.

My question is "What is the significance of the gaussian shape of the combinaison of two guassian shapes of the curve RMS=f(IRC coordiante)" ?

Sincerely,