Molecular-beam scattering experiments and theoretical calculations probing charge transfer in weakly bound complexes of water

We describe and analyze in depth a series of molecular beam scattering experiments, first reported by Aquilanti et al. (Angew. Chemie Int. Ed. 2005, 44, 2356.), proving that a measurable bond stabilization component beyond the van-der-Waals forces is present in the prototypal hydrophobic interaction of water with the noble gases (Ng). The experimental integral cross-section data, exhibiting a fully resolved “glory” interference pattern in the velocity dependence, are here quantitatively analyzed and characterized employing a recently proposed model potential. The stabilization component of the water-Ng bond has recently been attributed, through very accurate theoretical calculations and an unambiguous, model-free analysis of the electron density displacement, to a net electron transfer taking place from Ng to H2O. We review the theoretical analysis and discuss additional computational results, comparing them to experiment, that clarify the effect of charge transfer on the interaction energies.