Molecular Orbitals of Diatomic Molecules in Their Lowest Singlet and Triplet States

Description: In this lab we will compute the geometries and molecular orbitals of three diatomic molecules: H2, N2, and O2. Using these molecular orbitals and their electron occupations, we will learn about how electronic structure determines the properties of molecules in different spin states.

Suggested level: Advanced high school or undergraduate students.

Learning objectives: Learn how to compute molecular orbitals and to make predictions about molecular properties such as bond order from these orbitals and their occupations.