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Comptes Rendus Chimie
Volume 18, n° 5
pages 516-524 (mai 2015)
Doi : 10.1016/j.crci.2014.12.009
Received : 1 October 2014 ;  accepted : 18 December 2014
Molecular analysis of water clusters: Calculation of the cluster structures and vibrational spectrum using density functional theory

Lulu Huang a, Sam G. Lambrakos a, , Andrew Shabaev b, , Noam Bernstein a, Lou Massa c,
a Naval Research Laboratory, Washington, DC 20375, USA 
b George Mason University, Fairfax, VA 22030, USA 
c Hunter College, CUNY, New York, NY 10065, USA 

Corresponding authors.

Density functional theory (DFT) is applied to obtain absorption spectra at THz frequencies for molecular clusters of H2 O. The vibrational modes of the clusters are calculated. Coupling among molecular vibrational modes explains their spectral features associated with THz excitation. THz excitation is associated with vibrational frequencies which are here calculated within the DFT approximation of electronic states. This is done for both isolated molecules and collections of molecules in a cluster. The principal result of the paper is that a crystal-like cluster of 38 water molecules together with a continuum solvent background is sufficient to replicate well the experimental vibrational frequencies.

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Keywords : THz spectra, Vibrational resonances, DFT calculations

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