Lennard-Jones potential

In computational chemistry, the Lennard-Jones potential (also termed the LJ potential or 12-6 potential; named for John Lennard-Jones) is an intermolecular pair potential. Out of all the intermolecular potentials, the Lennard-Jones potential is probably the one that has been the most extensively studied. It is considered an archetype model for simple yet realistic intermolecular interactions. The Lennard-Jones potential models soft repulsive and attractive (van der Waals) interactions. Hence, the Lennard-Jones potential describes electronically neutral atoms or molecules. The commonly used expression for the Lennard-Jones potential is where is the distance between two interacting particles, is the depth of the potential well (usually referred to as 'dispersion energy'), and is the distance at which the particle-particle potential energy is zero (often referred to as 'size of the particle'). The Lennard-Jones potential has its minimum at a distance of where the potential energy has the value The Lennard-Jones potential is a simplified model that yet describes the essential features of interactions between simple atoms and molecules: Two interacting particles repel each other at very close distance, attract each other at moderate distance, and do not interact at infinite distance, as shown in Figure 1. The Lennard-Jones potential is a pair potential, i.e. no three- or multi-body interactions are covered by the potential.