Weeks-Chandler-Andersen perturbation theory: Difference between revisions
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Carl McBride (talk | contribs) (New page: The '''Weeks-Chandler-Anderson perturbation theory''' is based on the following decomposition of the intermolecular pair potential (in particular, the [[Lennard-Jones model | Lennard-J...) |
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:<math> | :<math> | ||
\Phi_{\rm repulsive} (r) = \left\{ | |||
\begin{array}{ll} | \begin{array}{ll} | ||
u_{\rm LJ}(r) + \epsilon & {\rm if} \; r < 2^{1/6}\sigma \\ | u_{\rm LJ}(r) + \epsilon & {\rm if} \; r < 2^{1/6}\sigma \\ | ||
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:<math> | :<math> | ||
\Phi_{\rm attractive} (r) = \left\{ | |||
\begin{array}{ll} | \begin{array}{ll} | ||
-\epsilon & {\rm if} \; r < 2^{1/6}\sigma \\ | -\epsilon & {\rm if} \; r < 2^{1/6}\sigma \\ |
Revision as of 14:16, 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):