Subject: Re: CCL:STANDARD LASER EXCITATION FREQUENCY ?

From: Peter Freunscht <[email-masked]>
Date: Thu, 6 Nov 1997 09:48:18 +0100 (MET)

On Wed, 5 Nov 1997, Carole Van Caillie wrote:

> 
> 
> I would like to know if there is a standard laser excitation frequency for the experimental
>  calculation of RAMAN Intensities/Scattering Activities.
> 
> Thank you for helping me.
> 
> Carole
> 
Hello.

As far as I know all calculations of Raman intensities in standard ab
initio (Gaussian, GAMESS) or semiempirical (VAMP. MOPAC) packages use only
_static_ polarizabilities to estimate the scattering cross section.

I would be very pleased though to hear about one that really uses
explicitly an excitation frequeny i.e. dynamic polarizabilities.

The only one I know about was presented by Anne B. Myers at ICORS 15 in
1996, but it can only handle systems up to 30 normal modes. Best contact
her at the Chemistry Dept of U of Rochester to learn more about it.

Hope this helps

Ciao

Peter

----------------------------- 

Dipl. Chem. Peter Freunscht
Inst. f. Physikalische Chemie I der Universitaet Erlangen      
Egerlandstr.3 - 91058 Erlangen - Deutschland/Germany
Tel:09131/85-7335 Fax:09131/85-8307 eMail:[email-masked]
"...when men were men and wrote their own device drivers." Linus Torvalds