Subject: RE: W:fluorescence spectra calculation

From: "Ross Walker" <ross <> rosswalker.co.uk>
Date: Mon, 13 Jun 2005 10:22:36 -0700

> The only papers that I have read dealing with emission, have 
> calculated a
> single value for the energy by calculating the difference 
> between (a) the
> energy of the lowest energy excited state and (b) the energy 
> of the ground
> state at the geometry of the excited state. As regards 

See this paper and references 1 and 6 within it:

Journal of Physical Chemistry B, 2002, 106(44), 11658-11665

This uses a method based on fluctuation dissipation theory and linear
response to calculate both absorption and emission spectra, stokes shift and
spectral widths.

I hope this helps
All the best
Ross

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