# 'Sophomore' symmetry: Computational analysis

## Lab Experiment

Submitted by Chip Nataro, Lafayette CollegeHaving 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.

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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 BH_{3}, H_{2}O and PF_{5}. A detailed examination of these can be found in the 'Sophmore' symmetry: Lecture materials LO that can be found in the related activities.