[CHM 331] Calculating the Dissociation Energy

[Andrew J. Pounds]

So to use the Morse potential you need the value of $D_e$ not $D_0$.  If 
one is strictly using the harmonic approximation, the value of $D_e$ is:


$\tilde{D}_e =\tilde{D}_0 + \frac{\tilde{\nu_e}}{2} $


if we include the ANHARMONIC correction terms for more accuracy...


$\tilde{D}_e=\tilde{D}_o+\frac{\tilde{\nu}_e}{2}-\frac{\tilde{\nu}_ex_e}{4}+\frac{\tilde{\nu}_ey_e}{8}$


the table I gave you has the first one of these correction terms but not 
the second one.  If you want it let me know.

In constructing your plots you will also find the equations found on 
page 436 of your text very useful. Don't forget about the ones inside 
the paragraphs.

Finally -- it might make things easier for you if you convert all of 
your energies to spectroscopic units -- wavenumbers.


Remember, we will meet in the thunderdome tomorrow morning.

-- 
Andrew J. Pounds, Ph.D.  (pounds_aj at mercer.edu)
Professor of Chemistry and Computer Science
Mercer University,  Macon, GA 31207   (478) 301-5627
http://faculty.mercer.edu/pounds_aj

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://theochem.mercer.edu/pipermail/chm331/attachments/20170323/c1561cbd/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: tblatex-21.png
Type: image/png
Size: 601 bytes
Desc: not available
URL: <http://theochem.mercer.edu/pipermail/chm331/attachments/20170323/c1561cbd/attachment.png>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: tblatex-22.png
Type: image/png
Size: 611 bytes
Desc: not available
URL: <http://theochem.mercer.edu/pipermail/chm331/attachments/20170323/c1561cbd/attachment-0001.png>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: tblatex-31.png
Type: image/png
Size: 1094 bytes
Desc: not available
URL: <http://theochem.mercer.edu/pipermail/chm331/attachments/20170323/c1561cbd/attachment-0002.png>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: tblatex-32.png
Type: image/png
Size: 1472 bytes
Desc: not available
URL: <http://theochem.mercer.edu/pipermail/chm331/attachments/20170323/c1561cbd/attachment-0003.png>