Subject: Bond Stretching / Bending Force Constants for IR

From: Dave <[email-masked]>
Date: Tue, 15 Feb 1994 14:09:01 GMT

To anybody who may be able to help.

I am justing starting to work on a project which is aiming to simulate the 
IR spectra of organic polymers. The software I am using does this by a 
normal mode calculation. The problem which I am encountering is that 
the parameter set which I am using (Dreiding II) does not  have 
accurate values for the bond stretching and bending force constants 
and thus does not give us good enough results.

Does anybody know of a source of force constants for these bonds on 
the net? or do they know of any places that I can find extensive IR 
band absorption tables. At present my sole source of data is my Aldrich 
IR catalogue and a few simple IR spectroscopy books which give the 
wavenumber for the stretch or bend which I can use to calculate the 
force constant.

Thanks in advance to anybody that can help me 

Regards

Dave Tilbrook
 
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David Tilbrook              *   Tel: 44 483 300 800 x 2632
Polymer Group,              *                       x 2617
Chemistry Department,       *
University of Surrey,       *   Fax: 44 483 300 803
Guildford, Surrey, GU2 5XH  *
U.K.                        *
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