ISSN 0869-6632 (Print)
ISSN 2542-1905 (Online)

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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: 10.18500/0869-6632-2006-14-5-110-119

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Russian
Heading: 
Autowaves. Self-organization
Article type: 
Article
UDC: 
539.2
DOI: 
10.18500/0869-6632-2006-14-5-110-119

Water clusters: structures and optical vibrational spectra

Autors: 
Kargovskij Aleksej Vladimirovich, Lomonosov Moscow State University
Abstract: 

Numerical calculations of structures, Infrared and Raman vibrational spectra of small water clusters are performed by solution of the molecular Schrodinger 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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Received: 
01.04.2006
Accepted: 
01.04.2006
Published: 
30.11.2006
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