Posted by Dr. O. on September 20, 1998 at 12:06:56:
1. I have created a web page of my output files for the
ionization energy lab. If you need to go back and check
if you chose the correct HOMO, you may refer to this.
The address is:
http://chemistry.winthrop.edu/owens/results/results.html
I have also put a link to it from the pchem home page.
2. Alpha and beta are the two designations for electron spin.
3. If all electrons are paired, the atom is considered a
"closed shell" and the software automatically does a
"restricted H-F calculation". What this means is that both
alpha and beta spin electrons have the same spatial distribution.
4. If there are any unpaired electrons, an "unrestricted HF (UHF)
calculation is done. The alpha and beta electrons can then have different
spatial distributions--if they actually do then we would
expect them to have different energies (eigenvalues).
5. As you are going through and selecting the HOMO's, please
notice the energies for orbitals in partially filled
subshells--it should make sense to you if you think about it.
By the first test, you should understand this....
6. You can pick the experimental IE's off the NIST webbook.
A link to that is on the pchem home page..
It makes things easier if you copy and then paste the
values directly into a spreadsheet. You can edit the url
by just changing the element letters to speed up looking
up different elements. Use the Eval value for the IE.
Hope all this helps--if you have questions, please post them
for all to see.
Have a great week!!
Dr. O.
PS I have a list of chem majors on our web page now (first item under
news--if your email address is not listed, please send
it to me and I will update it.