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Librational, vibrational, and exchange motions of water molecules in aqueous Ni(II) solution: classical and QM/MM molecular dynamics simulations

Authors
Journal
Chemical Physics Letters
0009-2614
Publisher
Elsevier
Publication Date
Volume
358
Identifiers
DOI: 10.1016/s0009-2614(02)00645-0
Disciplines
  • Physics

Abstract

Abstract The librational and vibrational motions of water molecules in the first and second hydration spheres of the Ni 2+ ion were evaluated by means of velocity autocorrelation functions obtained by classical and combined quantum mechanical/molecular mechanical (QM/MM) molecular dynamics (MD) simulations. The rotational frequencies around three principal axes and the intramolecular vibrational frequencies of the water molecule were calculated using normal-coordinate analyses. The rate constant of the water exchange in the second hydration sphere of the Ni 2+ ion was estimated to be ca. 5×10 10 s −1 . A water-exchange mechanism with an associative character appears to be predominant, but less associative exchanges are also observed.

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