Buckingham potential

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The Buckingham potential is given by [1]

\Phi_{12}(r) = A \exp \left(-Br\right) - \frac{C}{r^6}

where \Phi_{12}(r) is the intermolecular pair potential, r := |\mathbf{r}_1 - \mathbf{r}_2|, and A, B and C are constants.

The Buckingham potential describes the exchange repulsion, which originates from the Pauli exclusion principle, by a more realistic exponential function of distance, in contrast to the inverse twelfth power used by the Lennard-Jones potential. However, since the Buckingham potential remains finite even at very small distances, it runs the risk of an un-physical "Buckingham catastrophe" at short range when used in simulations of charged systems. This occurs when the electrostatic attraction artificially overcomes the repulsive barrier. The Lennard-Jones potential is also about 4 times quicker to compute [2] and so is more frequently used in computer simulations.

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