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

Kargovsky A.V.

Issue 3, 2009 Vol. 1

All issues

2024 Vol. 16
- Issue 1 (special issue)
2023 Vol. 15
- Issue 6
- Issue 5
- Issue 4 (special issue)
- Issue 3
- Issue 2 (special issue)
- Issue 1
2022 Vol. 14
- Issue 6
- Issue 5
- Issue 4 (special issue)
- Issue 3
- Issue 2 (special issue)
- Issue 1
2021 Vol. 13
- Issue 6
- Issue 5
- Issue 4
- Issue 3
- Issue 2 (special issue)
- Issue 1
2020 Vol. 12
- Issue 6
- Issue 5
- Issue 4
- Issue 3
- Issue 2
- Issue 1
2019 Vol. 11
- Issue 6
- Issue 5
- Issue 4
- Issue 3
- Issue 2
- Issue 1
2018 Vol. 10
- Issue 6
- Issue 5 (special issue)
- Issue 4
- Issue 3 (special issue)
- Issue 2
- Issue 1
2017 Vol. 9
- Issue 6
- Issue 5
- Issue 4
- Issue 3
- Issue 2
- Issue 1
2016 Vol. 8
- Issue 6
- Issue 5
- Issue 4
- Issue 3
- Issue 2
- Issue 1
2015 Vol. 7
- Issue 6
- Issue 5
- Issue 4
- Issue 3 (special issue)
- Issue 2
- Issue 1
2014 Vol. 6
- Issue 6 (special issue)
- Issue 5
- Issue 4
- Issue 3
- Issue 2
- Issue 1
2013 Vol. 5
- Issue 6 (special issue)
- Issue 5
- Issue 4
- Issue 3
- Issue 2
- Issue 1
2012 Vol. 4
- Issue 4
- Issue 3
- Issue 2
- Issue 1
2011 Vol. 3
- Issue 4
- Issue 3
- Issue 2
- Issue 1
2010 Vol. 2
- Issue 4
- Issue 3
- Issue 2
- Issue 1
2009 Vol. 1
- Issue 4
- Issue 3
- Issue 2
- Issue 1

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

Please note that citation information may be incomplete as it includes data from Crossref cited-by program partners only.

Views (last year): 1. Citations: 4 (RSCI).

Indexed in Scopus

Full-text version of the journal is also available on the web site of the scientific electronic library eLIBRARY.RU

The journal is included in the Russian Science Citation Index

The journal is included in the RSCI

International Interdisciplinary Conference "Mathematics. Computing. Education"