Buckingham potential: Difference between revisions

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==References==
==References==
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<references/>
;Related reading
*[http://www.znaturforsch.com/ra/s64a0200.pdf Teik-Cheng Lim "Alignment of Buckingham Parameters to Generalized Lennard-Jones Potential Functions", Zeitschrift für Naturforschung A  '''64a''' pp. 200-204 (2009)]
*[https://doi.org/10.1080/00268976.2017.1407003 Teik-Cheng Lim and James Alexander Dawson "A convenient and accurate wide-range parameter relationship between Buckingham and Morse potential energy functions", Molecular Physics '''116''' pp. 1127-1132 (2018)]
[[category: models]]
[[category: models]]
== Other ==
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Latest revision as of 11:48, 20 April 2018

The Buckingham potential is given by [1]

where is the intermolecular pair potential, , and , and 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.

See also[edit]

References[edit]

Related reading