From owner-chemistry:~at~:ccl.net Wed Sep 21 22:33:01 2005
From: "CCL" <owner-chemistry[A]server.ccl.net>
To: CCL
Subject: CCL: High Raman intensities
Message-Id: <-29258-050921175612-26082-O2AbIsL4llDsU18CaH+hRA[A]server.ccl.net>
X-Original-From: "Shobe, David" <dshobe[A]sud-chemieinc.com>
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Date: Wed, 21 Sep 2005 17:54:04 -0400
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Sent to CCL by: "Shobe, David" [dshobe[A]sud-chemieinc.com]

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Dr Roma E Oakes wrote:
> I'm not sure what you mean by 'high' Raman intensities? Do you mean 
> intensities at high wavenumber, or calculated intensities that are 
> higher than experimental?  

I just assumed Laurent meant that the *intensities* were high, i.e. higher than for a typical (organic?) compound.  

...and Laurent, 

Do you have particular compounds in mind and wish to know how to calculate the raman intensities?  Or do you not have any particular compounds in mind and wish to know what chemical structures are likely to cause high raman activity?

--David Shobe, Ph.D., M.L.S.
Süd-Chemie, Inc.
phone (502) 634-7409
fax (502) 634-7724

Don't bother flaming me: I'm behind a firewall.



-----Original Message-----
> From: owner-chemistry[A]ccl.net [mailto:owner-chemistry[A]ccl.net] 
Sent: Wednesday, September 21, 2005 2:46 AM
To: Shobe, David
Subject: CCL: High Raman intensities


Sent to CCL by: "Roma Oakes" [r.e.oakes*|*btconnect.com]

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Dear Laurent

I'm not sure what you mean by 'high' Raman intensities? Do you mean intensities at high wavenumber, or calculated intensities that are higher than experimental? Perhaps these papers will help you

Zuzana Benkova, A. J. Sadlej, R.E. Oakes and S.E.J. Bell, "Reduced Size Polarized Basis Sets for Calculations of Molecular Electric Properties. I.
The Basis Set Generation." Journal of Computational Chemistry, 2005, Vol 26, p 145-153.

Roma E. Oakes, S.E.J. Bell, Z. Benkova and A. J. Sadlej, "Reduced Size Polarized Basis Sets for Calculations of Molecular Electric Properties. II.
Simulation of the Raman Spectra." Journal of Computational Chemistry, 2005, Vol 26, p 154-159.

Zuzana Benkova, Andrzej J. Sadlej, Roma E. Oakes and Steven E. J. Bell.
"Reduced-size polarized basis sets for calculations of molecular electric properties. III. Second-row atoms." Theoretical Chemistry Accounts, 2005, Vol 4, p 238-247.

Roma E. Oakes, J.R. Beattie, B.W. Moss, S.E.J. Bell, "Conformations, Vibrational Frequencies and Raman Intensities of Short-Chain Fatty Acid Methyl Esters using DFT with 6-31G(d) and Sadlej pVTZ Basis Sets", Journal of Molecular Structure - Theochem, 2002, Vol 586, Issue 1-3, p 91-110.

Best regards,

Roma


Dr Roma E Oakes
Visiting Research Fellow
Innovative Molecular Materials Group
School of Chemistry and Chemical Engineering Queen's University Belfast. BT9 5NW Visit my Website at; http://home.btconnect.com/reoakes/

-----Original Message-----
> From: owner-chemistry[A]ccl.net [mailto:owner-chemistry[A]ccl.net]
Sent: 20 September 2005 23:49
To: Oakes, roma
Subject: CCL: High Raman intensities


Sent to CCL by: laurent favaro [laurent.favaro * lpces.u-psud.fr]

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Hi

I am searching for informations on high Raman intensities.
Does anyone heard about theoretical investigation ?
Thank you very much.
Best regards,

L. Favaro