Hydrogen bond dynamics and vibrational spectral diffusion of heavy water inside and outside the solvation shell of iodide ion are investigated by using first principle simulations at two different iodide ion concentrations. The time dependent trajectory is generated by Car Parrinello1,2 molecular dynamics and vibrational frequencies are calculated through a time series analysis using the wavelet method.3 The frequency-structure correlation calculations are also done to explore the relation between frequency of an OD bond and the ion-water hydrogen bond distance. The dynamics of spectral-diffusion is investigated by means of frequency time correlation and spectral hole dynamics calculations.4,5 The present results are in good agreement with experimental results wherever available.References:1. Car, R.; Parrinello, M. Phys. Rev. Lett. 1985  ,55, 2471.2. J. Hutter, A. Alavi, T. Deutsch, M. Bernasconi, S. Goedecker, D. Marx, M. Tuckerman, andM. Parrinello, CPMD Program, MPI f�r Festk�rperforschung and IBM Zurich ResearchLaboratory.3. Vela-Arevalo, L. V.; Wiggins, S. Int. J. Bifurcation chaos Appl. Sci. Eng. 2001  ,11, 1359.4. Nigro, B.; Re, S.; Laage, D.; Rey .; Hynes, J.T. J. Phys. Chem. A 2006  , 100, 11237.5. Mallik, B. S.; Semparithi, A.; Chandra, A. J. Chem. Phys. 2008  ,129, 194512.

Dynamics of heavy water inside the solvation shell of iodide ion: A first principle molecular dynamics study

244th National Meeting (2012)

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