[CHM 331] Morse Potential Fit from HW 6

[Andrew J. Pounds]

Here are my results for the Morse potential fit problem from HW6.

If you used the data AS IS (distances in Angstroms, energies in 
hartrees), the fit results were:

Re = 1.1344
a = 2.6977
De = 0.291325

If, however, you converted the energies to Electron Volts, the results 
will be the same except for the value of De (which has to get multiplied 
by 27.2)

De = 7.92451

Now, based on your fit options, you results might be slightly different 
than the ones I have posted here, but they should not be significantly 
different.


-- 
Andrew J. Pounds, Ph.D.  (pounds at theochem.mercer.edu)
Associate Professor of Chemistry and Computer Science
Mercer University,  Macon, GA 31207   (478) 301-5627

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