Role of dipolar correlations in the IR spectra of water and ice
arXiv:0804.3428 · doi:10.1103/PhysRevB.77.245114
Abstract
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.
arXiv comment11 pages, 3 figures
References in corpus (1)
Cited by in corpus (13)
- Maximally localized Wannier functions: Theory and applications
- A deep potential model with long-range electrostatic interactions
- Exploring the Absorption Spectrum of Simulated Water from MHz to the Infrared
- Probing defects and correlations in the hydrogen-bond network of ab initio water
- First-principles study of the infrared spectrum in liquid water from a systematically improved description of H-bond network
- Momentum distribution, vibrational dynamics and the potential of mean force in ice
- Two-component dynamics and the liquid-like to gas-like crossover in supercritical water
- The microscopic origin of anomalous properties of ice relies on the strong quantum anharmonic regime of atomic vibrations
- The proton momentum distribution in strongly H-bonded phases of water; a critical test of electrostatic models
- The resonant heating of heavy water solutions under the terahertz pulse irradiation
- Faraday law, oxidation numbers, and ionic conductivity: The role of topology
- A chemical bond-based machine learning model for dipole moment: Application to dielectric properties of liquid methanol and ethanol
- Dynamical Heterogeneity in Supercooled Water and its Spectroscopic Fingerprints