From owner-chemistry@ccl.net Fri Apr 16 14:27:01 2010
From: "Lydia Rhyman lydrhy%x%hotmail.com" <owner-chemistry]|[server.ccl.net>
To: CCL
Subject: CCL: Rate constant
Message-Id: <-41672-100416131826-1342-tRlRr7LyhrposhgyEt+6Mg]|[server.ccl.net>
X-Original-From: "Lydia  Rhyman" <lydrhy ~ hotmail.com>
Date: Fri, 16 Apr 2010 13:18:25 -0400


Sent to CCL by: "Lydia  Rhyman" [lydrhy**hotmail.com]
Dear CClers, 

Greetings

I have used the conventional transition state theory to calculate the rate 
constant of a reaction with the Wigner tunneling coefficient ( ) in the gas 
phase using the equation below:

 k=(KbT/h)(QtsNa/Q1Q2)exp(-Ea/RT)

1, 2 and TS have been fully optimised in the gas phase and Qs have been 
calculated from frequencies.

I want to extend to solvent phase.
Can the same procedure be used?
Does the rate equation change?

I will appreciate your response/hint.
Kind regards

Lydia Rhyman