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Molecular dynamics study of the structure and dynamics of Zn2+ ion in water

✍ Scribed by M. Arab; D. Bougeard; K.S. Smirnov

Publisher
Elsevier Science
Year
2003
Tongue
English
Weight
267 KB
Volume
379
Category
Article
ISSN
0009-2614

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✦ Synopsis

Molecular dynamics calculations of hydrated zinc ion show the formation of a stable octahedral hydration shell around the Zn 2ΓΎ ion. The OH bond lengths in the octahedral molecules are longer than outside the shell by 0.02 A A and correspondingly the OH stretching modes are shifted downwards by about 270 cm Γ€1 . The density of vibrational states is analysed in terms of motions of the building entities and a description of the dynamics of Zn(H 2 O) 2ΓΎ 6 octahedron is proposed. The modelling results compare very satisfactory with available experimental data.

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