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Buckingham potential

2010-02-01T17:15:09Z

138.251.94.31:

{{stub-general}}
The '''Buckingham potential''' is given by

:<math>\Phi_{12}(r) = A \exp \left(-Br\right) - \frac{C}{r^6}</math>

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.

It is named for R. A. Buckingham, and not as is often thought for David Buckingham.

The Buckingham potential describes the repulsive exchange repulsion that 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 is finite even at very small distances, it runs the risk of an unphysical "Buckingham catastrophe" at short range when used in simulations of charged systems; this occurs when the electrostatic attraction artifactually overcomes the repulsive barrier. The Lennard-Jones potential is also quicker to compute, and is more frequently used in [[molecular dynamics]] and other simulations.

==References==
#[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)]
[[category: models]]

Buckingham potential

2010-02-01T17:13:59Z

138.251.94.31:

{{stub-general}}
The '''Buckingham potential''' is given by

:<math>\Phi_{12}(r) = A \exp \left(-Br\right) - \frac{C}{r^6}</math>

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.

It is named for R. A. Buckingham, and not as is often thought for David Buckingham.

The Buckingham potential describes the repulsive exchange repulsion that 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 they Buckingham potential is finite even at very small distance, it runs the risk of an unphysical "Buckingham catastrophe" at short range when used in simulations of charged systems; this occurs when the electrostatic attraction artifactually overcomes the repulsive barrier. The Lennard-Jones potential is also quicker to compute, and is more frequently used in [[molecular dynamics]] and other simulations.

==References==
#[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)]
[[category: models]]

Buckingham potential

2010-02-01T17:11:40Z

138.251.94.31: Added some descriptive text

{{stub-general}}
The '''Buckingham potential''' is given by

:<math>\Phi_{12}(r) = A \exp \left(-Br\right) - \frac{C}{r^6}</math>

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.

It is named for R. A. Buckingham, and not as is often thought for David Buckingham.

The Buckingham potential describes the repulsive exchange repulsion that originates from the Pauli exclusion principle by a more realistic exponsential function of distance, in contrast to the inverse twelfth power used by the Lennard-Jones potential. However, since they Buckingham potential is finite even at very small distance, it runs the risk of an unphysical "Buckingham catastrophe" at short range when used in simulations of charged systems; this occurs when the electrostatic attraction artifactually overcomes the repulsive barrier. The Lennard-Jones potential is also quicker to compute, and is more frequently used in [[molecular dynamics]] and other simulations.

==References==
#[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)]
[[category: models]]