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Kargovskij A. V. Water clusters: structures and optical vibrational spectra. Izvestiya VUZ. Applied Nonlinear Dynamics, 2006, vol. 14, iss. 5, pp. 110-119. DOI:


Water clusters: structures and optical vibrational spectra

Kargovskij Aleksej Vladimirovich, Lomonosow Moskow State University

Numerical calculations of structures, Infrared and Raman vibrational spectra of small water clusters are performed by solution of the molecular Schr? odinger equation in the X 3LYP/aug-cc-pVQZ theory. Spectral features and evolution of hydrogen bond properties in clusters with their size growth are discussed. Obtained results may be used in molecular dynamics simulations of water.

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