<p>Anharmonic vibrational resonances in small water clusters</p>

Kargovsky A.V.

Issue 3, 2009 Vol. 1

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Anharmonic vibrational resonances in small water clusters

Kargovsky A.V.

pdf (1240K) / List of references

Numerical calculations of structures and vibrational spectra of small water clusters are performed by solution of the molecular Schrodinger equation in the density functional theory framework using B3LYP and X3LYP hybrid functionals. Spectral features and evolution of hydrogen bond properties in clusters with their size increasing are discussed. The vibrotational Hamiltonian parameters and Fermi and Darling-Dennison anharmonic resonances in small water oligomers are determined. Obtained results may be used in quantum mechanics/molecular dynamics simulations of water and processes in active site of enzyme.

Keywords: vibrational spectra, hydrogen bonds, water clusters

Citation in English: Kargovsky A.V. Anharmonic vibrational resonances in small water clusters // Computer Research and Modeling, 2009, vol. 1, no. 3, pp. 321-336

DOI: 10.20537/2076-7633-2009-1-3-321-336

URL: http://crm-en.ics.org.ru/journal/article/1592/

Computer Research and Modeling - 2009 - Issue 3

This work is licensed under a Creative Commons Attribution-NoDerivs 3.0 Unported License.

According to Crossref, this article is cited by:

G. I. Kobzev, Yu. V. Zaika. Peculiarities of formation of hydroxonium ion and its small clusters. // Russian Journal of General Chemistry. — 2015. — V. 85, no. 5. — P. 1005. DOI: 10.1134/S1070363215050011

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