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We present a quantum Monte Carlo study of the hydrogen-benzene system wherebinding is very weak. We demonstrate that the binding is well described at bothvariational Monte Carlo (VMC) and diffusion Monte Carlo (DMC) levels by aJastrow correlated single determinant geminal wave function with an optimizedcompact basis set that includes diffuse orbitals. Agreement between VMC andfixed-node DMC binding energies is found to be within 0.18 mHa, suggesting thecalculations are well-converged with respect to the basis. Essentially the samebinding is also found in independent DMC calculations using a different trialwave function of a more conventional Slater-Jastrow form, supporting ourconclusion that the binding energy is accurate and includes all effects ofcorrelation. We compare with empirical models and previous calculations, and wediscuss the physical mechanisms of the interaction, the role of diffuse basisfunctions, and the charge redistribution in the bond.

Molecular hydrogen adsorbed on benzene: insights from a quantum Monte Carlo study