**************** The 10th., Lab Seminar *****************

Date: Mon, October 4, 2004  PM 1:30-

Place: No.616 Seminar room
　　　　　　 Graduate School of Information Science

Speaker: Norio Takenaka

Title: Molecular dynamics study of the structure and dynamics of ion in water
               M. Arab, D. Bougeard, K. S. Smirnov
               Chemical Physics Letters, 379(2003), 268-276

Abstract: 
 Molecular dynamics calculation of hydrated zinc ion show the formation of a
stable octahedral shell around the  ion. The OH bond lengths in the
octahedral molecules are longer than outside the shell by 0.02 angstrom and
correspondingly the OH stretching modes are shifted downwards by about 270.
The density of vibrational states is analysed in terms of motion of the
building entities and a description of the dynamics of  octahedron is
proposed. The modeling results compare very satisfactory with available
experimental data.
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