Having been inspired by a number of wonderful LOs, I introduced group theory in my 'sophomore' inorganic class this spring. In addition to learning to determine the point group of a molecule, students were taught how to construct a qualitative MO diagram though the use of LGOs. While this course can be taken with or without the laboratory component, it seemed only natural to include a lab on this material. A previous lab had introduced the students to computational methods for geometry optimization. This is a natural extension of that lab and a very nice means of visualizing the material being presented in lecture.
Students should be able to
- Draw molecules and assign the point group
- Use a character table to derive generator functions
- Determine LGOs for their molecules
- Construct a qualitative MO diagram
- Use DFT calculations to generate a MO diagram
Computers with the ability to do DFT calculations
The calculations should not take too long since the molecules are small.
The molecules covered in class are BH3, H2O and PF5. A detailed examination of these can be found in the 'Sophmore' symmetry: Lecture materials LO that can be found in the related activities.