Chapter 3, Problem 3.3YT

Interpretation Introduction

Interpretation:

The HOMO of the ${\text{H}}_2$ molecule described in Solved Problem 3.3 is to be determined.

Concept introduction:

When atomic orbitals overlap during the formation of a molecule, an equal number of molecular orbitals (MOs) is formed. Half of these are bonding MOs, with energy less than the original AOs. The remaining half are antibonding MOs of energy higher (by almost the same amount) than the original AOs. The electrons from the overlapping atomic orbitals of the atoms fill up the MOs according to the Aufbau principle. In most cases, not all MOs are filled up. The highest energy MO with at least one electron occupying it is designated as the HOMO, Highest Occupied Molecular Orbital.