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Lennard-Jones Potential


A Lennard-Jones potential is a radial pair interaction of the form

 V(r)=ar^(-p)-br^(-q),
(1)

where r>0, a>0, b in R, and p>q>0. Mathematical energy minimization asks for configurations of distinct points minimizing E(x_1,...,x_N)=sum_(i<j)V(||x_i-x_j||), where ||·|| is the Euclidean norm. The classical exponents are p=12 and q=6 (Blanc and Lewin 2015). Dividing the energy by a reduces the potential to the case a=1 with a rescaled b.

In the normalization a=1, Luo (2026) classified every global minimizer for exactly four points in the plane. For b<=0, the infimum is zero and no minimizer exists. For b>0, the minimizing configuration is unique up to isometry and relabeling. Define

 D_(p,q)=2^(-(p-q)/2)[1+(p-q)/(q+2)(1+2^(-(q+2)/2))].
(2)

The minimizer is a square when D_(p,q)>=1, and otherwise a rhombus with acute angle strictly between pi/3 and pi/2. For a rhombus of acute angle theta, write S_s(theta)=4+[2sin(theta/2)]^(-s)+[2cos(theta/2)]^(-s). Its minimizing side length l satisfies

 l^(p-q)=(pS_p(theta))/(bqS_q(theta)).
(3)

For the classical exponents (p,q)=(12,6), the minimizing angle is theta=cos^(-1)sqrt(u_*), where u_* is the unique root in (0,1/4) of

 397-1585u-336u^2+1008u^3-512u^4=0.
(4)

With b=2, its side length is approximately 0.9980123196944918. This classification is for a finite four-point configuration, not for an infinite lattice.


See also

Rhombus, Square

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References

Blanc, X. and Lewin, M. "The Crystallization Conjecture: A Review." EMS Surv. Math. Sci. 2, 255-306, 2015. https://doi.org/10.4171/EMSS/13.Luo, S. "How to Arrange Four Points in the Plane." 12 Nov 2026. https://arxiv.org/abs/2611.16990v1.

Cite this as:

Weisstein, Eric W. "Lennard-Jones Potential." From MathWorld--A Wolfram Resource. https://mathworld.wolfram.com/Lennard-JonesPotential.html

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