Difference between revisions of "PCh10 15 lec 2"
| Line 19: | Line 19: | ||
==Continuing with Chapter 10/15...more about wavefunction== | ==Continuing with Chapter 10/15...more about wavefunction== | ||
So, recall that we are working under the conditions of the "orbital approximation" (Sec 10.1), ie, the hydrogen atom wavefunctions are not a bad place to start to figure out numerically what the multi-electron wavefunctions should look like. We have made our first adjustment to these H-atom wavefunctions by replacing the nuclear charge (''Z'') with (''ζ'')... | So, recall that we are working under the conditions of the "orbital approximation" (Sec 10.1), ie, the hydrogen atom wavefunctions are not a bad place to start to figure out numerically what the multi-electron wavefunctions should look like. We have made our first adjustment to these H-atom wavefunctions by replacing the nuclear charge (''Z'') with (''ζ'')... | ||
| − | [[File:Screen Shot 2020-04-27 at 9.48.37 AM.png]] | + | [[File:Screen Shot 2020-04-27 at 9.48.37 AM.png|400 px]] |
Revision as of 14:16, 4 May 2020
(5/4/20, bes)
Good morning.
- Hope you got outside this weekend to enjoy the nice weather. My garden is 50% planted...i hope we don't get a freeze! Only this an one more "lecture" before we move into finals week.
Grades
I am sure many of you are curious about your grades; i am working on summary page for you and hope to have this done by Tuesday noon.
Comp Chem Lab #4 (last Thurs)
As a reminder, the reporting for the Comp Chem lab #4 is due by Weds at 5 pm, but if you get it to me by Tuesday am, i can work it into the grade summary.
- As a reminder
- - it is best to do MP2/6-31G(d) for both forms of phenolphthalein and CIS/6-31G(d) for the UV-Vis calcs.
- - it is okay to do HF/6-31G(d) for both forms of phenolphthalein and HF/6-31G(d) for the UV-Vis calcs.
- - at minimum you should be able to do HF/6-31G(d) to optimize the geometry.
Final Exam
We are scheduled to have the final exam on Sat, May 9th. I have not yet worked on this, but i hope to have it "ready" by Sat am and then collect it by Weds, May 13th at 5pm.
Continuing with Chapter 10/15...more about wavefunction
So, recall that we are working under the conditions of the "orbital approximation" (Sec 10.1), ie, the hydrogen atom wavefunctions are not a bad place to start to figure out numerically what the multi-electron wavefunctions should look like. We have made our first adjustment to these H-atom wavefunctions by replacing the nuclear charge (Z) with (ζ)...
