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Energy of interaction of two linear, tetratomic LJ molecules of bond length 2σ/3 (full line) and the approximation obtained by either the original or modified GB potential (dashed line) with l = 3 and d = 5. The binding energy of the side-by-side configuration is set to unity in all cases. The unit of length is σ of the LJ interaction. See text for details.
Angular-averaged unsigned errors for selected intermolecular distances r for the original and modified GB potential with respect to the linear LJ tetratomic, obtained by unbiased Monte Carlo sampling over 108 cycles. Identical values of l = 3 and d = 5 are used in the comparison.
Like Table I, but with respect to the interaction of one LJ tetratomic (l = 3) with a LJ atom (l = ε = σ = 1). The binding energy ratio between “orthogonal” and “parallel” configurations is 2.40, that of the reference system.
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