The Hydration Number of Li+ in Liquid Water

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dc.creatorRempe, Susan B.
dc.creatorPratt, Lawrence R.
dc.creatorHummer, Gerhard
dc.creatorKress, Joel D.
dc.creatorMartin, Richard L.
dc.creatorRedondo, Antonio
dc.date2000-01-05
dc.date.accessioned2026-07-07T05:43:32Z
dc.date.available2026-07-07T05:43:32Z
dc.descriptionA theoretical treatment based upon the quasi-chemical theory of solutions predicts the most probable number of water neighbors in the inner shell of a Li+ ion in liquid water to be four. The instability of a six water molecule inner sphere complex relative to four-coordinated structures is confirmed by an `ab initio' molecular dynamics calculation. A classical Monte Carlo simulation equilibrated 26 water molecules with a rigid six-coordinated Li(H2O)6+ complex with periodic boundary conditions in aqueous solution. With that initial configuration for the molecular dynamics, the six-coordinated structure relaxed into four-coordinated arrangements within 112 fs and stabilized. This conclusion differs from prior interpretations of neutron and X-ray scattering results on aqueous solutions.
dc.description9 pages, 2 figures
dc.identifierhttps://arxiv.org/abs/physics/0001011
dc.identifierhttp://arxiv.org/abs/physics/0001011
dc.identifierJ. Am. Chem. Soc. 122, 966-967 (2000)
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/83344
dc.subjectChemical Physics
dc.subjectBiological Physics
dc.titleThe Hydration Number of Li+ in Liquid Water
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