"Natural Bond Orbital (NBO) Analysis: Formaldehyde Example"



Description: Students learn how to execute NBO calculations, interpret the output by extracting various chemical data such as natural charges, bond types and order (Lewis structure), hybridization, and how to visualize natural bond orbitals. Students will compare NBO and Mulliken charges and their basis set dependence. Students will use Mulliken and NBO atomic charges to compute dipole moments and compare them with proper dipole moments computed using the original densities.

Suggested level: Beginning graduate

Learning objectives: Learn how to derive bonding picture from quantum chemical calculations. By visualizing the shape of NBOs and MOs, students can compare localized (NBO-based) versus delocalized (canonical MO) representation of the electronic density. By comparing dipole moments computed using point charges with the dipole moments computed using the original density, students will learn the limitations of point charges.