Structure and stability of spiro-cyclic water clusters

Elango, M. ; Subramanian, V. ; Sathyamurthy, N. (2009) Structure and stability of spiro-cyclic water clusters Journal of Chemical Sciences, 121 (5). pp. 839-848. ISSN 0253-4134

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Official URL: http://www.ias.ac.in/chemsci/Pdf-Sep2009/839.pdf

Related URL: http://dx.doi.org/10.1007/s12039-009-0099-3

Abstract

The structure and stability of spiro-cyclic water clusters containing up to 32 water molecules have been investigated at different levels of theory. Although there exist minima lower in energy than these spiro-cyclic clusters, calculations at the Hartree-Fock level, density functional theory using B3LYP parametrization and second order Møller-Plesset perturbation theory using 6-31G and 6-311++G∗∗ basis sets show that they are stable in their own right. Vibrational frequency calculations and atoms-inmolecules analysis of the electron density map confirm the robustness of these hydrogen bonded clusters.

Item Type:Article
Source:Copyright of this article belongs to Indian Academy of Sciences.
Keywords:Hydrogen Bonding; Water Clusters; Spiro-cyclic Atoms-in-molecules
ID Code:43952
Deposited On:17 Jun 2011 14:22
Last Modified:18 May 2016 00:46

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