Subject: IR and Raman Intensities!

From: <[email-masked]>
Date: Fri, 20 Oct 1995 10:50:16 +0100 (DFT)

Here is following a summary of replies I got
concerning the IR and Raman Intensities calculated
in the G92 programm.

The original question was :

>>Could anybody explain me how are calculated                                     
>>the IR and Raman intensities in the G92 programm?                               
>>Those intensities are expressed in km/mol and A**4/amu,                         
>>respectively, from expression including variation of                            
>>dipolar moment or polarisability. However I can not                             
>>find the exact expression leading to those units.                               
>>Could anybody help me?                                                          

The responses are :

>   A useful reference is:                                                       
>                                                                                
>D. J. Swanton, G. B. Backsay, and N. S. Hush, J. Chem. Phys. 84 (1986) 5715.    

>You might want to look at the following papers.                                 
>                                                                                
>Theory:                                                                         
>M.J.Frisch, et al. J.Chem.Phys. 84, 531(1986)                                   
>Y. Yamaguchi, et al. J.Chem.Phys. 84,2262(1986)                                 
>C. Sosa and H.B.Schlegel, J.Chem.Phys. 86,6937(1987)                            
>                                                                                
>Units:                                                                          
>W.B. Person and D. Steele, Mol. Spectrosc. 2,357(1974)                          
>J.Rogers and J. Hillman, J.Chem.Phys. 77,3615(1982)                             
>K.Fox and W.B.Person, J.Chem.Phys. 64,5218(1976)                                
>K.Kim and W.T.King, J.Chem.Phys. 80,969(1984)                                   

You can also find useful information in the book :

     Introduction to Molecular Spectroscopy,
     G. M. Barrow, 
     International Student Edition,
     McGraw-Hill Book Company, Inc., 
          New York, San Francisco, Toronto, London
     Kogakusha Company, Ltd.
          Tokyo

The Chapter 4 of this book relates theoretical intensities
to experimental quantities.

Thanks to everibody who provide me helpful information.
Have a good day.
Vincent

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