Electrolyte clusters as hydrogen sponges: diffusion Monte Carlo simulations

Zane, A. R.; Curotto, E.

doi:10.1039/d2cp03658d

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Electrolyte clusters as hydrogen sponges: diffusion Monte Carlo simulations

Zane, A. R.·Curotto, E.

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Abstract

Here, we carry out Diffusion Monte Carlo simulations of up to five hydrogen molecules aggregated with two Stockmayer clusters that solvate a single lithium ion. The first one contains six point dipole solvent particles with parameters tuned to emulate nitromethane. The second cluster is a relative large system investigated recently [G. DiEmma, S. Kalette, and E. Curotto, Chem. Phys. Lett. 2019, 725, 80–86]. In both cases we find that the aggregated hydrogen molecules perturb significantly the ground state of the host cluster and form a distorted tetrahedral cage around the Li + ion. The fifth hydrogen molecule is absorbed by the larger Stockmayer cluster while remaining in the proximity of the solvated charge.

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Zane, A. R., Curotto, E.. 2022-10-13. Electrolyte clusters as hydrogen sponges: diffusion Monte Carlo simulations. https://doi.org/10.1039/d2cp03658d

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