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The nucleation of particles from trace gases in the atmosphere is animportant source of cloud condensation nuclei (CCN), and these are vital forthe formation of clouds in view of the high supersaturations required forhomogeneous water droplet nucleation. The methods of quantum chemistry haveincreasingly been employed to model nucleation due to their high accuracy andefficiency in calculating configurational energies; and nucleation rates can beobtained from the associated free energies of particle formation. However, evenin such advanced approaches, it is typically assumed that the nuclei have aclassical nature, which is questionable for some systems. The importance ofzero-point motion (also known as quantum nuclear dynamics) in modelling smallclusters of sulphuric acid and water is tested here using the path integralmolecular dynamics (PIMD) method at the density functional theory (DFT) levelof theory. The general effect of zero-point motion is to distort the meanstructure slightly, and to promote the extent of proton transfer with respectto classical behaviour. In a particular configuration of one sulphuric acidmolecule with three waters, the range of positions explored by a proton betweena sulphuric acid and a water molecule at 300 K (a broad range in contrast tothe confinement suggested by geometry optimisation at 0 K) is clearly affectedby the inclusion of zero point motion, and similar effects are observed forother configurations.

Investigating the significance of zero-point motion in small molecular clusters of sulphuric acid and water