Gaussian overlap model

The Gaussian overlap model was developed by Bruce J. Berne and Philip Pechukas and is given by Eq. 3 in the aforementioned reference:

${\mathrm{\Phi }}_{12}({\mathbf{u}}_1,{\mathbf{u}}_2,\mathbf{r})=ϵ({\mathbf{u}}_1,{\mathbf{u}}_2)\exp [\frac{-r^2}{{\sigma }^2({\mathbf{u}}_1,{\mathbf{u}}_2,\hat{\mathbf{r}})}]$

where ${\mathrm{\Phi }}_{12}(r)$ is the intermolecular pair potential, $ϵ({\mathbf{u}}_1,{\mathbf{u}}_2)$ and $\sigma ({\mathbf{u}}_1,{\mathbf{u}}_2,\hat{\mathbf{r}})$ are angle dependent strength and range parameters, and $\hat{\mathbf{r}}$ is a unit vector. It is worth noting that not long afterwards Stillinger proposed a very similar model known as the Gaussian core model

Equation of state

Main article: Equations of state for the Gaussian overlap model

Virial coefficients

Main article: Gaussian overlap model: virial coefficients

Phase diagram

The phase diagram of the Gaussian-core model has been calculated by Prestipino, Saija and Giaquinta .

References

Related reading

• P. A. Monson and K. E. Gubbins "Equilibrium properties of the Gaussian overlap fluid. Monte Carlo simulation and thermodynamic perturbation theory" Journal of Physical Chemistry 87 pp. 2852-2858 (1983)
• Tomas Boublik "The gaussian overlap model again", Molecular Physics 67 pp. 1327-1336 (1989)