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Hilary Eppley, DePauw University
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Joined: 11/17/2007 - 11:03am

Diatomic MO Theory Lab?

Does anyone have a good MO theory lab that they've used that gets students to calculate diatomic MO orbitals, look at them, and look at things like how sp mixing (and orbital energies) varies across the row and how electronegativity differences affect the energy and characters of the resulting orbitals?  Using spectral data and matching it to orbitals would be cool too.  We have a good place to fit this into our intro course this semester and haven't done a lab like this before.   

Kyle Grice, DePaul University
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Joined: 07/22/2010 - 5:29pm

Hi Hilary,

I hadn't  thought of doing a lab on this. Mayb there's a web resource for visuallizing the diatomic MOs?

Kyle 

Katherine Nicole Crowder, University of Mary Washington
Katherine Nicole Crowder, University of Mary Washington's picture
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Joined: 02/09/2012 - 12:00pm

I bet you could do a bunch of interesting things with this using WebMO. Not sure how to incorporate the actual experimental part though.

Hilary Eppley, DePauw University
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Joined: 11/17/2007 - 11:03am

We only have used Spartan with our classes in the past.   If I don't hear from anyone else I might just start playing around and see what I can get.  

James F. Dunne, Central College
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I've been looking for a lab like this as well, but currently don't have a solution.  I've also thought about trying Spartan for this, but am not sure whether my institute has enough licenses to make this viable.

Sheri Lense, University of Wisconsin Oshkosh
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Joined: 10/11/2012 - 11:31am

Hello,

I have a lab that I do using GAMESS and wxMacMolPlt if you would like.  I have them look at N2, CO, and BF.  It is part of an upper-level lab that I do, but this part is meant to be a review.

Sheri