CCL:G: vibrational partition function for transition state
- From: "Ermias Leggesse"
<ermiaslegg]_[gmail.com>
- Subject: CCL:G: vibrational partition function for transition
state
- 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!