Ceilidh ... Re^2: Transformation Firefly IR intensities to material property values (e. g. like absorption coefficient in 1/cm or 1/(cm*mol))

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Re^2: Transformation Firefly IR intensities to material property values (e. g. like absorption coefficient in 1/cm or 1/(cm*mol))

Thomas H.
thomas.hochrein@web.de

Dear Alex,

Thanks for your answer and your references. But I think, I lose sight of something.

I get the (centre) frequency and a value for the integrated intensity (independence from converting into other units) from the simulation – Am I wrong? That means I get a value for the area under a real curve (area of an absorbance peak), among other point of views because of the equation: integrated intensity = constant * integral of the absorbance from the lower to the upper peak frequency (wave number) - right?

So, just from the simulation’s point of view I only now the centre frequency and the integrated intensity (area of a absorption band). I do not have information about the width of the peak, which I need e.g. for calculating the max. peak intensity by using a Lorentz or Gaussian fit. Are there standards for a reasonable peak width, to get absolute (estimated/approx.) values for the absorbance/absorption coefficient?

Thanks again,

Thomas

Wed Jul 27 '11 0:13am

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