Sent to CCL by: "Nancy A Neale" [nealen:_:mail.nih.gov]
Dear David Gallagher,
I am interested in this subject area as well. Please, may I also
have a copy of your presentation?
Thank you,
Nancy Neale
email: nneale-.-mail.nih.gov
> "Sue Lam chsue2004#yahoo.com" wrote:
>
> Sent to CCL by: Sue Lam [chsue2004|-|yahoo.com]
> --0-2006443586-1208406809=:8689
> Content-Type: text/plain; charset=iso-8859-1
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>
> Dear David Gallagher,
>
> I am also interested in that topic. Could I have a copy of your
powerpoint?
>
> Thanks,
> Sue
>
> "David Gallagher gallagher.da{=}gmail.com"
<owner-chemistry,ccl.net> wrote:
> Bonjour Jerome,
>
> The band-width is related to the gradient of the excited state at
the transition, i.e. a high gradient allows access to more
vibrational levels > from the ground state and hence, a higher
band-width, conversely a low gradient gives a narrow peak. I have
some Powerpoint slides on UV-spectra that I put together a few
years ago explaining the concept . Please let me know if you want a
copy of them.
>
> Regards,
> David Gallagher
> CACheResearch.com
>
> At 05:16 AM 4/16/2008, Jerome Kieffer
Jerome.Kieffer{=}terre-adelie.org wrote:
> Dear CCLers,
>
> I am trying to reproduce experimental UV-spectra of organic molecules :
>
> After the conversion wavelength (nm) -> energy (cm-1) of the
experimental spectrum, I deconvoluted it by a sum of gaussian
functions (using FitYK). It fits well.
>
> Transitions I obtained using TDDFT are pretty good compared with
the center of the gaussian deconvolution, but the FWHM of the
experimental spectrum's gaussian varies from 2000 to 8000 cm-1.
>
> So my question is: is it possible to calculate the broadening of
an absorption band ? some software like gausssum suggest a FWMH of
arround 3000cm-1
> Thank you for your help
>
> Regards
>
> ---------------------------------
> Jrme Kieffer
> http://www.terre-adelie.org
>
>