A simple, widely used mathematical model that approximates the potential energy of interaction between two neutral atoms or molecules. It combines a long-range attractive term (\(\propto r^{-6}\)) representing Van der Waals forces with a steep, short-range repulsive term (\(\propto r^{-12}\)) representing Pauli repulsion. The formula is \(V_{LJ}(r) = 4\epsilon [(\frac{\sigma}{r})^{12} – (\frac{\sigma}{r})^6]\).
