TY - JOUR
T1 - Intermolecular dynamical charge fluctuations in water
T2 - A signature of the H-bond network
AU - Sharma, Manu
AU - Resta, Raffaele
AU - Car, Roberto
PY - 2005/10/28
Y1 - 2005/10/28
N2 - We report a simulation of deuterated water using a Car-Parrinello approach based on maximally localized Wannier functions. This provides local information on the dynamics of the hydrogen-bond network and on the origin of the low-frequency infrared activity. The oscillator strength of the translational modes, peaked around ∼200cm-1, is anisotropic and originates from intermolecular-not intramolecular-charge fluctuations. These fluctuations are a signature of a tetrahedral hydrogen-bonding environment.
AB - We report a simulation of deuterated water using a Car-Parrinello approach based on maximally localized Wannier functions. This provides local information on the dynamics of the hydrogen-bond network and on the origin of the low-frequency infrared activity. The oscillator strength of the translational modes, peaked around ∼200cm-1, is anisotropic and originates from intermolecular-not intramolecular-charge fluctuations. These fluctuations are a signature of a tetrahedral hydrogen-bonding environment.
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U2 - 10.1103/PhysRevLett.95.187401
DO - 10.1103/PhysRevLett.95.187401
M3 - Article
C2 - 16383944
AN - SCOPUS:28844476847
SN - 0031-9007
VL - 95
JO - Physical review letters
JF - Physical review letters
IS - 18
M1 - 187401
ER -