From owner-chemistry -x- at -x- ccl.net Thu Sep 21 02:17:01 2017
From: "Mozhdeh Mohammadpour Mozhdehmohammadpour_._gmail.com" <owner-chemistry(!)server.ccl.net>
To: CCL
Subject: CCL: translational and rotational mode frequencies
Message-Id: <-53011-170921021617-8621-hnIkpUqygxwW/i6XGG5qGg(!)server.ccl.net>
X-Original-From: "Mozhdeh  Mohammadpour" <Mozhdehmohammadpour::gmail.com>
Date: Thu, 21 Sep 2017 02:16:15 -0400


Sent to CCL by: "Mozhdeh  Mohammadpour" [Mozhdehmohammadpour .. gmail.com]
Dear CCLers
Recently I encounter a paper with a table reporting translational and 
rotational in addition with vibrational frequencies, since they need these 
frequencies to construct partition functions. Actually there were no clues 
on using solid state calculations and just reported some abinitio 
calculations for a finite molecular cluster interacting with H2. I wonder 
how could be possible to calculate translational and rotational mode 
frequencies from first principle calculations?
Thanks in advance,
Mozhdeh

P.S. the table I mentioned above is like this:

Functional	omega(H2 X) cm-1	                  	
 
  PBE0        208, 224, 275, 145, 617, 4200

mozhdehmohammadpour _ gmail.com