The Lennard-Jones potential (also referred to as the L-J potential, 6-12 potential, or 12-6 potential) is a mathematically simple model that approximates the interaction between a pair of neutral atoms or molecules. A form of the potential was first proposed in 1924 by John Lennard-Jones. The most common expressions of the L-J potential are
where ε is the depth of the potential well, σ is the finite distance at which the inter-particle potential is zero, r is the distance between the particles, and is the distance at which the potential reaches its minimum. At rm, the potential function has the value −ε. The distances are related as rm = 21/6σ. These parameters can be fitted to reproduce experimental data or accurate quantum chemistry calculations. Due to its computational simplicity, the Lennard-Jones potential is used extensively in computer simulations even though more accurate potentials exist.
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