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The solvation structure of Pb(II) in dilute aqueous solution: an ab initio quantum mechanical/molecular mechanical molecular dynamics approach



The solvation structure of Pb(II) in dilute aqueous solution: an ab initio quantum mechanical/molecular mechanical molecular dynamics approach



Journal of Chemical Physics 121(13): 6406-6411



Structural properties of the hydrated Pb(II) ion have been investigated by ab initio quantum mechanical/molecular mechanical molecular dynamics simulations at Hartree-Fock quantum mechanical level. The first shell coordination number was found to be nine, and several other structural parameters such as angular distribution functions, radial distribution functions, and tilt- and theta-angle distributions allow the full characterization of the hydration structure of the Pb(II) ion.

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Accession: 050735009

Download citation: RISBibTeXText

PMID: 15446939

DOI: 10.1063/1.1785781


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