UV/vis visualisation



Dear CCLers,
 from semiempirical calculations I get transition energies (say, in
 wavenumbers, lam) and oscillator strengths (osc), i.e. a line spectrum.
 The osc are proportional to the surface below one extinction curve. I
 can model this curve approximately by using a Gauss curve f(x), and by
 summation over all curves (g(x)) I get something comparable to an
 experimental spectrum. The function is
 g(x)= sum_i(osc_i*(fx_i))
 f(x)= 1/(sigma*sqrt(2*pi))*exp(-0.5*((x-x0)/sigma)**2)
 Can anybody give me a hint about reasonable choices for sigma, the
 standard deviation? The smaller sigma, the steeper the curve.
 Thanks a lot for the answers I hope to get
 --
                                 Andreas Goeller
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    Dr. Andreas Goeller       Institut fuer Physikalische Chemie
                                Friedrich-Schiller-Universitaet
                                        Lessingstr. 10
 phone: +49(0)-3641-948352               D-07743 Jena
   fax: +49(0)-3641-948302 (secretary)     Germany
 email: goeller()at()pc04.chemie.uni-jena.de
 http://www.uni-jena.de/chemie/photo/goeller/goeller.html
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    Dr. Andreas Goeller   ehemals Computer Chemie Centrum
 email: goeller()at()organik.uni-erlangen.de
 http://www.organik.uni-erlangen.de/clark/goeller/goeller.html
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