Intermolecular dynamical charge fluctuations in water: a signature of the H-bond network.
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 approximately 200 cm-1, is anisotropic and originates from intermolecular--not intramolecular--charge fluctuations. These fluctuations are a signature of a tetrahedral hydrogen-bonding environment.
Sharma
Manu
M
Department of Chemistry, Princeton Institute for the Science and Technology of Materials, Princeton University, New Jersey 08544, USA.
Resta
Raffaele
R
Car
Roberto
R