Editing 9-6 Lennard-Jones potential
Jump to navigation
Jump to search
The edit can be undone. Please check the comparison below to verify that this is what you want to do, and then publish the changes below to finish undoing the edit.
Latest revision | Your text | ||
Line 1: | Line 1: | ||
The '''9-6 Lennard-Jones potential''' (also known as the 6-9 potential) is a variant the more well known [[Lennard-Jones model]]. It is used for computing non-bonded interactions. The potential is given by <ref>[http://dx.doi.org/10.1063/1.1674031 Arieh Warshel and Shneior Lifson "Consistent Force Field Calculations. II. Crystal Structures, Sublimation Energies, Molecular and Lattice Vibrations, Molecular Conformations, and Enthalpies of Alkanes", Journal of Chemical Physics '''53''' pp. 582-594 (1970)]</ref> : | The '''9-6 Lennard-Jones potential''' (also known as the 6-9 potential) is a variant the more well known [[Lennard-Jones model]]. It is used for computing non-bonded interactions. The potential is given by <ref>[http://dx.doi.org/10.1063/1.1674031 Arieh Warshel and Shneior Lifson "Consistent Force Field Calculations. II. Crystal Structures, Sublimation Energies, Molecular and Lattice Vibrations, Molecular Conformations, and Enthalpies of Alkanes", Journal of Chemical Physics '''53''' pp. 582-594 (1970)]</ref> : | ||
:<math> \Phi_{12}(r) = \epsilon \left[ 2 | :<math> \Phi_{12}(r) = \epsilon \left[ 2\left(\frac{\sigma}{r} \right)^{9} - 3\left( \frac{\sigma}{r}\right)^6 \right] </math> | ||
where | where | ||
* <math>r := |\mathbf{r}_1 - \mathbf{r}_2|</math> | * <math>r := |\mathbf{r}_1 - \mathbf{r}_2|</math> | ||
* <math> \Phi_{12}(r) </math> is the [[intermolecular pair potential]] between two particles or ''sites'' | * <math> \Phi_{12}(r) </math> is the [[intermolecular pair potential]] between two particles or ''sites'' | ||
* <math> | * <math> \sigma </math> is the diameter (length), ''i.e.'' the value of <math>r</math> at which <math> \Phi_{12}(r)=0</math> | ||
* <math> \epsilon </math> is the well depth (energy) | * <math> \epsilon </math> is the well depth (energy) | ||