Due Date: 24 April 2007.
As part of the Quantum Chemistry/Electronic Structure of Molecules segment of this course, we will learn to use various computational techniques that are used in chemical research to predict and understand the structure and stability of chemical species. To complete the assignment, the student will select a topic for study from a list of possible projects, perform quantum chemical and molecular modeling calculations using the WebMO interface, and prepare a brief paper and presentation describing their project.
Topics: There are a number of possible topics you may choose, many of which are at the end of Chapter 16 of your text, as well as in "The Molecular Modeling Workbook for Organic Chemistry" by Hehre, Schusterman, and Nelson which is on reserve at the library. Each student will be expected to have a unique project.
Using/Accessing WebMO: Each student registered for the course will be able to login to the WebMO server on matterhorn.chem.uh.edu using their WebCT user ID (not your WebCT password). Once logged in, you will be required to change your password. Each student may submit jobs lasting up to 10 min to the queue and will be able to see the results of their calculations once completed. We will have a brief WebMO tutorial and exercise so that students will be acquainted with the basic functions. Be aware that the jobs will run on computers also used for research in my group and there are a limited number of jobs that can be run at any given time. Jobs are run on a "first come-first served" basis. With this in mind, do not wait until the last minute to start on this project!
Paper: Papers should be 3-5 pages in length with an appropriate title describing the problem, a paragraph or two describing the problem, a description of the techniques used, your results in as tables, graphs, or graphics, and a brief discussion. You should also attach as supporting information an Excell spreadsheet of the raw data generated by WebMO (use the "Download-> Spreadsheet" pull-down menu on the Job Manager for this). The paper can be submitted in electronic form as a PDF file or MSWord document to WebCT.
Proof Reading: It is OK to have a fellow student proof read your paper. In fact, I highly encourage it. I want well written papers, so long as the words and work are yours.
• FORMAT/TEMPLATE: In order to have some uniformity in the papers, I prefer that you use the JACS "Communication" template available from the JACS web-site. This is the double column format which is what is used for submitting papers to ACS journals. Think of this a good practice for all those papers you'll write in the future! You can type your paper directly into the template. You will not need to use all the various sections included in the template.
LINK TO TEMPLATES: The ACS Paragon System - 146
Presentation: Each student should prepare 3-4 PowerPoint slides describing their project and results. Each student will give a 5-7 min overview of their project in class during the last week of the term.
Grading: The paper and presentation will be collectively worth one exam. Your grade on this will be determined by the quality of the work performed and the quality of the presentation. As in figure skating or diving, extra merit will be awarded for those attempting more difficult or lengthy problems.
Suggested Projects: Each student will have a unique project. There are three sources you may use in selecting your project.
1.) Your text book. You may choose any of P16.5 to P16.37.
2.) Molecular Modeling Workbook. Choose 2 related exercises from this text.
3.) WebMO User's Guide: Any exercise 7.4 to 7.40
As mentioned above, some projects are more difficult than others. I will assign an overall difficulty rating to each potential project and your performance on this project will scaled accordingly with more difficult projects getting additional points according to the following scale:
• SEVERE: +10pts
• HARD: +5pts
• MODERATE: +0
• EASY: -5pts
Most of the projects are of moderate difficulty, however, some are more challenging, and a few are quite challenging.