Buckingham potential: Difference between revisions
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The '''Buckingham potential''' is given by <ref>[http://dx.doi.org/10.1098/rspa.1938.0173 R. A. Buckingham "The Classical Equation of State of Gaseous Helium, Neon and Argon", Proceedings of the Royal Society of London. Series A, Mathematical and Physical Sciences '''168''' pp. 264-283 (1938)]</ref> | The '''Buckingham potential''' is given by <ref>[http://dx.doi.org/10.1098/rspa.1938.0173 R. A. Buckingham "The Classical Equation of State of Gaseous Helium, Neon and Argon", Proceedings of the Royal Society of London. Series A, Mathematical and Physical Sciences '''168''' pp. 264-283 (1938)]</ref> | ||
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where <math>\Phi_{12}(r)</math> is the [[intermolecular pair potential]], <math>r := |\mathbf{r}_1 - \mathbf{r}_2|</math>, and <math>A</math>, <math>B</math> and <math>C</math> are constants. | where <math>\Phi_{12}(r)</math> is the [[intermolecular pair potential]], <math>r := |\mathbf{r}_1 - \mathbf{r}_2|</math>, and <math>A</math>, <math>B</math> and <math>C</math> 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 model |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 quicker to compute, and so is more frequently used in [[Computer simulation techniques | computer simulations]]. | 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 model |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 <ref>[http://dx.doi.org/10.1023/A:1007911511862 David N. J. White "A computationally efficient alternative to the Buckingham potential for molecular mechanics calculations", Journal of Computer-Aided Molecular Design '''11''' pp.517-521 (1997)]</ref> and so is more frequently used in [[Computer simulation techniques | computer simulations]]. | ||
==References== | ==References== | ||
<references/> | <references/> | ||
[[category: models]] | [[category: models]] | ||
Revision as of 16:16, 3 February 2010
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.
References
- ↑ R. A. Buckingham "The Classical Equation of State of Gaseous Helium, Neon and Argon", Proceedings of the Royal Society of London. Series A, Mathematical and Physical Sciences 168 pp. 264-283 (1938)
- ↑ David N. J. White "A computationally efficient alternative to the Buckingham potential for molecular mechanics calculations", Journal of Computer-Aided Molecular Design 11 pp.517-521 (1997)