P845: Application of MS Excel in teaching introductory quantum chemistry

Author: Xiaoliu Chi, Texas A&M University-Kingsville, USA

Co-Author:

Date: 8/6/14

Time: 2:45 PM3:05 PM

Room: LMH 176

Related Symposium: S55

Many undergraduate chemistry majors have difficulty understanding Quantum Chemistry due to their weak background in Physics and Mathematics. Although Mathematica (or Mathcad) has been used as an aid, students need to spend time and effort on learning the software before they can use it for Physical Chemistry. This may cause problems, particularly for institutions where students have only half a semester to complete the Quantum Chemistry section. In this presentation, I will demonstrate solving Schrodinger’s equations for simple systems using MS Excel without extensive training. With application of the scroll bar and dynamic graphs, students can visualize the discrete energy levels, the shapes of wave functions, the boundary conditions, etc. This provides a convenient, interactive and informative approach for undergraduates to study introductory quantum chemistry. Several other applications of MS Excel in Quantum Chemistry will be discussed and a comparison of student performance will be presented.