Born-Huggins-Meyer potential: Difference between revisions
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* <math> \sigma </math> is the diameter (length), ''i.e.'' the value of <math>r</math> at which <math> \Phi_{12}(r)=0</math> | * <math> \sigma </math> is the diameter (length), ''i.e.'' the value of <math>r</math> at which <math> \Phi_{12}(r)=0</math> | ||
The first term is an | The first term is an exponential repulsion, followed by dipole-dipole and dipole-quadrupole dispersion terms. This potential is often augmented with a [[Coulomb's law | Coulombic interaction]]. | ||
This potential is often used to study [[Realistic models | alkali halides]]. | This potential is often used to study [[Realistic models | alkali halides]]. |
Latest revision as of 12:53, 18 February 2010
The Born-Huggins-Meyer potential (although looking at the authors/publications perhaps it would be more precisely known as the Born-Meyer-Huggins potential) [1] [2] [3] is given by [4]
where
- is the intermolecular pair potential between two particles or sites
- is the diameter (length), i.e. the value of at which
The first term is an exponential repulsion, followed by dipole-dipole and dipole-quadrupole dispersion terms. This potential is often augmented with a Coulombic interaction.
This potential is often used to study alkali halides.
References[edit]
- ↑ Max Born and Joseph E. Mayer "Zur Gittertheorie der Ionenkristalle", Zeitschrift für Physik A Hadrons and Nuclei 75 pp. 1-18 (1932)
- ↑ Maurice L. Huggins and Joseph E. Mayer "Interatomic Distances in Crystals of the Alkali Halides", Journal of Chemical Physics 1 pp. 643- (1933)
- ↑ Joseph E. Mayer "Dispersion and Polarizability and the van der Waals Potential in the Alkali Halides", Journal of Chemical Physics 1 pp. 270- (1933)
- ↑ functional form taken from the DL_POLY manual (Table 4.12)