molecular orbital calculations

Molecular orbital calculations are methods used by chemists to understand how electrons are distributed in a molecule. They involve combining the atomic orbitals (where electrons are found around atoms) to form molecular orbitals that extend over the entire molecule. This approach helps predict properties like stability, reactivity, and bonding patterns by analyzing how electrons occupy these molecular orbitals. Essentially, it's a mathematical way to model the behavior of electrons in molecules, providing insights into their structure and function without needing to observe electrons directly.