3.2.x Sutherland Potential - Royal Holloway, （3.2。）.pdf

3.2.x Sutherland Potential The general form of the interaction between atoms or molecules comprises a repulsive part at short distances and an attractive part at large distances. The Lennard-Jones 6- 12 potential is often used as an analytical representation of the interaction. The attractive tail, a consequence of fluctuation-induced electric dipole moments, is well- described by the r–6 law. However the r–12 description of the repulsive core is but a simple power law approximation to the actual close-range interaction. The popularity of the 6-12 potential lies principally in its mathematical elegance. The Sutherland potential treats the short-distance repulsion in a different way; it approximates the interaction as a hard core. The attractive tail is described by the conventional dipolar r–6 law. However it is instructive – and possible – to consider a generalisation of this model whereby the long-range attraction is described by a general power r–m law. U(r) σ 0 r ε Fig. 3.x Sutherland potential The form of the Sutherland potential is shown in Fig. 3.x. The generalised Sutherland potential, incorporating the parameter m is given by U r =∞ r σ ( ) m σ ⎛ ⎞ =−ε⎜ ⎟ r σ . r ⎝ ⎠ As with the Lennard-Jones potential, this potential has a universal form, scaled with an energy parameter εand a distance parameter σ. The second virial coefficient is given b