Chemistry 394 Spring 2007
Click here to open and fill out the course evaluation form. You have until next week Wednesday (May 2) to complete the form. Forms will go directly to the department coordinator, Barb Ekeberg. I will not see the forms until after I have submitted final grades. Thanks for your input!
Link to the WebMO server at Hope College
Final Project Description (3/5/07)
Very Brief Tutorial on Modeling Solvation Effects (4/12/07)
Using Non-Standard Basis Sets (4/17/07)
Announcements: (4/17/07): As I announced in class yesterday, the first draft of your paper will be due at the end of class next Monday, April 23. In your draft, the introduction, procedure, and results and discussion of your validation calculations should be (nearly) complete. The presentation of other results and discussion can be preliminary. Please let me know if you need help with any of your calculations!
(3/26/07): Thank you for turning in your proposals promptly last week. Each of you earned a 10/10 for your work.
Tonight in class, I will introduce your projects to the rest of the class and suggest the model chemistry you should start using. We will spend the rest of the class in the computer lab working on your calculations! (Also remember to bring Problem Set 6 to turn in.) Remember that a mandatory part of each of your projects is some validation of the model chemistry you use against experimental data. A simple way to do this is to see how well your model chemistry predicts reaction enthalpies for molecules similar (or identical) to the ones you are studying. An excellent online source of experimental thermochemical data is the National Institutes of Standards and Technology web site: http://webbook.nist.gov/chemistry/
Note that (most of) the calculations you are doing for your projects assume that all of the species are in the gas phase. You should therefore be careful to look up gas-phase values from the web site.
If your project involves finding transition structures, it would be good (but often difficult) to find reliable experimental activation energies. Please let me know if you would like help finding suitable data in the literature. Alternatively, you could test your model chemistry against the predictions of a very high level calculation.
Last modified 23 April 2007