Role of dipolar correlations in the IR spectra of water and ice

Details Role of dipolar correlations in the IR spectra of water and ice Role of dipolar correlations in the IR spectra of water and ice

2008-04-22

arxiv.org/abs/0804.3428v1

Physics

Condensed Matter

Soft Condensed Matter

11 pages, 3 figures

Scientific paper

10.1103/PhysRevB.77.245114

We report simulated infrared spectra of deuterated water and ice using Car-Parrinello molecular dynamics with maximally localized Wannier functions. Experimental features are accurately reproduced within the harmonic approximation. By decomposing the lineshapes in terms of intra and intermolecular dipole correlation functions we find that short-range intermolecular dynamic charge fluctuations associated to hydrogen bonds are prominent over the entire spectral range. Our analysis reveals the origin of several spectral features and identifies network bending modes in the far IR range.

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