From owner-chemistry@ccl.net Fri Jan 13 07:44:00 2012
From: "Ermias Leggesse ermiaslegg^_^gmail.com" <owner-chemistry/./server.ccl.net>
To: CCL
Subject: CCL:G: vibrational partition function for transition state
Message-Id: <-46150-120113074242-17750-7b8yjITgBp86y41Sn+EZEw/./server.ccl.net>
X-Original-From: "Ermias  Leggesse" <ermiaslegg]_[gmail.com>
Date: Fri, 13 Jan 2012 07:42:41 -0500


Sent to CCL by: "Ermias  Leggesse" [ermiaslegg__gmail.com]
Dear All;
I was trying to calculate the rate constant for a certain decomposition reaction using Transition state theory and Gaussian 09 optimization output. 
However, I am having a difficulty in finding the value for vibrational 
partition function for transition state from the output file. I know that the 
the molecular partition function is written as the product of electronic, 
vibrational, rotational and partition functions. For the reactant finding each 
value from the output file is easy but for the transiton state I couldn't decide which value should I take especially for the vibrational partition 
function. Any advice or reference is appreciated. 
Thank you!