# Difference between revisions of "Weeks-Chandler-Andersen perturbation theory"

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\Phi_{\rm repulsive} (r) = \left\{ | \Phi_{\rm repulsive} (r) = \left\{ | ||

\begin{array}{ll} | \begin{array}{ll} | ||

− | + | \Phi_{\rm LJ}(r) + \epsilon & {\rm if} \; r < 2^{1/6}\sigma \\ | |

0 & {\rm if} \; r \ge 2^{1/6}\sigma | 0 & {\rm if} \; r \ge 2^{1/6}\sigma | ||

\end{array} \right. | \end{array} \right. | ||

Line 18: | Line 18: | ||

\begin{array}{ll} | \begin{array}{ll} | ||

-\epsilon & {\rm if} \; r < 2^{1/6}\sigma \\ | -\epsilon & {\rm if} \; r < 2^{1/6}\sigma \\ | ||

− | + | \Phi_{\rm LJ}(r) & {\rm if} \; r \ge 2^{1/6}\sigma | |

\end{array} \right. | \end{array} \right. | ||

</math> | </math> |

## Revision as of 15:25, 21 June 2007

The **Weeks-Chandler-Anderson perturbation theory** is based on the following
decomposition of the intermolecular pair potential (in particular, the Lennard-Jones potential ):

The reference system pair potential is given by (Eq, 4 Ref. 1):

and the perturbation potential is given by (Eq, 5 Ref. 1):