2008/04/22 by Wei Chen, Manu Sharma, Raffaele Resta +2 · 88 citations
Chemistry · Physics and Astronomy · #Advanced Chemical Physics Studies #Atomic physics #Chemical physics #Chemistry #Computational chemistry #Condensed matter physics #Deuterium #Dipole #Hydrogen bond #Infrared #Infrared spectroscopy #Intermolecular force #Intramolecular force #Materials science #Molecular dynamics #Molecular physics #Molecule #Optics #Physics #Quantum mechanics #Quantum, superfluid, helium dynamics #Range (aeronautics) #Spectral line #Spectroscopy and Quantum Chemical Studies #Stereochemistry #Wannier function #cond-mat.dis-nn #cond-mat.mtrl-sci #cond-mat.soft
paper · pdf · doi:10.1103/physrevb.77.245114
published in Physical Review B 77(24) (American Physical Society) · 11 pages, 3 figures
arxiv created 2008/04/22 · openalex publication_date 2008/06/13 · arxiv updated 2009/12/01 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05
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.