An ab initio calculation of the infrared spectrum of liquid water has been performed using Car-Parrinello molecular dynamics and evaluating the electronic polarization by means of the Berry phase formulation. The major features of the spectrum are in good agreement with experiments and are shown to arise from specific vibrational motions of the water molecules. The effect of quantum corrections to the spectrum is discussed. © 1997 Elsevier Science B.V.
Silvestrelli, P., Bernasconi, M., Parrinello, M. (1997). Ab initio infrared spectrum of liquid water. CHEMICAL PHYSICS LETTERS, 277(5-6), 478-482 [10.1016/S0009-2614(97)00930-5].
Ab initio infrared spectrum of liquid water
BERNASCONI, MARCO;
1997
Abstract
An ab initio calculation of the infrared spectrum of liquid water has been performed using Car-Parrinello molecular dynamics and evaluating the electronic polarization by means of the Berry phase formulation. The major features of the spectrum are in good agreement with experiments and are shown to arise from specific vibrational motions of the water molecules. The effect of quantum corrections to the spectrum is discussed. © 1997 Elsevier Science B.V.
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