Chemistry and Biochemistry

Chemistry 410A (lab only)
Physical Chemistry

Last update for Fall 2009

Chem 410A lecture web page

Lab Instructor:

Andrew Cooksy, lecture and Monday lab (section 1)
CSL-310, 594-5571
email: acooksy@sciences.sdsu.edu
Office Hours: Mon/Wed 9:30am-10:30am; CSL-310.

Chem 410A Lab Student Learning Objective:

To use Excel and Maple to carry out several basic operations for the analysis and visualization of scientific data.

Lab Grading Scheme

The lab grade is based on several 10-point labs, with the lowest score dropped, and one 30-point lab practical, an in-lab exam based on the preceding lab material. At the end of the semester the total lab scores will be normalized to the lecture grading scale below determined by Dr. Pullman, and added to the lecture grade for determining the final grade.

The labs must normally be completed during the class period, in the assigned classroom. Exceptions require prior consent of the instructor. If more than one lab section is being offered, then changing sections for a particular lab to accommodate a personal schedule conflict is allowable, provided that consent is obtained from the instructor(s) for both sections and that there are enough computers available.

Lab outline

Introduction to Excel. Entering and evaluating formulas; naming cells.
Numerical integration. Using the Newtonian integration scheme to evaluate integrals along one coordinate.
Introduction to error analysis. Gaussian error distributions; calculating averages and standard deviations by formula and using the internal Excel functions.
Introduction to error propagation. Estimating by the slope rule the errors of properties calculated from measured properties.
More error propagation. Examples from spectroscopy.
Introduction to linear least squares fitting (LINEST). Finding best-fit slope and intercept for a linear data set, and plotting trend lines.
More linear least squares fitting. Linearizing non-linear equations, and resulting propagation of errors.
Introduction to non-linear least squares fitting (Solver). Evaluation and minimization of chi squared.
More non-linear least squares fitting.
Introduction to symbolic math programs (Maple). Plotting wavefuntions, calculating basic physical properties from the wavefunction.
Graphics in Maple. 3D plots, animated plots.
Introduction to quantum chemistry computations (Gaussian 03).

Lab Practical (410A only)

A lab assignment consisting of numerical integration, data and error analysis using EXCEL and/or MAPLE. The material is based entirely on the methods of the preceding labs, and is not intended to be longer or more difficult than any of those assignments. The instructor will normally provide a summary of the lab assignments for your use during the practical. You are welcome to take notes on this handout while preparing for the practical, but no other reference materials may be used during the practical. Only your handout and the instructor may be consulted during the practical.

If you cannot make one of these assignments for any reason, this becomes the dropped assignment. Because it is not appropriate for me to weigh the magnitude of one student's excuse against another's, there are no exceptions to this, except when circumstances prevent a significant fraction of the class from being able to make the assignment (as, for example, with the wildfires of 2007).

Please always disable any noisy electronic devices you have, such as cell phones and watch alarms, before you come into class so that they will not disturb us during lab. If you must use your phone during lab, please leave the room first.

The goal of the labs is for you to understand how to use the software to accomplish a specific task, and the assignment is there to keep your efforts focused. Please get assistance if you need it. In addition to asking the instructor questions, you are welcome to confer with each other during the regular labs, but only you and your instructor are permitted to edit your assignment. For example, other students should not type an expression into your Excel spreadsheet, or use your mouse to demonstrate how to change the appearance of your chart. Please also remember that the lab practical (worth 3 labs) is a non-trivial test of the skills introduced by the regular labs where you may not get assistance from your classmates, so you will want to know how to do your own work for these assignments.