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

Wei Chen, Manu Sharma, Raffaele Resta, Giulia Galli, and Roberto Car

Phys. Rev. B 77, 245114 – Published 13 June 2008

Abstract

We report simulated infrared (IR) 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 line shapes in terms of intramolecular 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.

Received 21 April 2008

DOI:https://doi.org/10.1103/PhysRevB.77.245114

Authors & Affiliations

Wei Chen¹, Manu Sharma², Raffaele Resta^3,4, Giulia Galli², and Roberto Car^1,5,6

¹Department of Physics, Princeton University, Princeton, New Jersey 08544, USA
²Department of Chemistry, University of California, Davis, California 95616, USA
³INFM DEMOCRITOS National Simulation Center, via Beirut 2, 34014 Trieste, Italy
⁴Dipartimento di Fisica Teorica, Università di Trieste, Strada Costiera 11, 34014 Trieste, Italy
⁵Department of Chemistry, Princeton University, Princeton, New Jersey 08544, USA
⁶Princeton Institute for the Science and Technology of Materials, Princeton University, Princeton, New Jersey 08544, USA

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Vol. 77, Iss. 24 — 15 June 2008

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