Exp-6 potential

The exp-6 potential is given by (Eq. 1 in ):

${\mathrm{\Phi }}_{12}(r)=\frac{ϵ}{1-6/\alpha }[(\frac{6}{\alpha })\exp [\alpha \frac{1-r}{\sigma }]-{(\frac{\sigma }{r})}^6]$

where

• $r:=|{\mathbf{r}}_1-{\mathbf{r}}_2|$
• ${\mathrm{\Phi }}_{12}(r)$ is the intermolecular pair potential between two particles or sites
• $\sigma$ is the value of $r$ at which ${\mathrm{\Phi }}_{12}(r)=0$
• $ϵ$ is the well depth (energy)
• $\alpha$ is the "steepness" of the repulsive energy

See also

• Buckingham potential
• Lennard-Jones model

References

Related reading

• M. Ross and F. H. Ree "Repulsive forces of simple molecules and mixtures at high density and temperature", Journal of Chemical Physics 73 pp. 6146-6152 (1980)