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Making and breaking of small water clusters: A combined quantum chemical and molecular dynamics approach

Manogaran, D (2018) Making and breaking of small water clusters: A combined quantum chemical and molecular dynamics approach. In: Journal of Computational Chemistry .

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Official URL: https://doi.org/10.1002/jcc.25811

Abstract

We present a combined quantum chemical and molecular dynamics study of cyclic and noncyclic water n-mers ((H 2 O n , n = 2�6) at four different temperatures and showcase that the dynamics of small water clusters can reproduce the known properties of bulk water reasonably well. We investigate the making and breaking of the water clusters by computing the hydrogen bond strengths, average lifetimes, and relative stabilities, which are important to understand the complex solution dynamics. We compare the behavior of water clusters in the gas phase and in the solution phase as well as the variation in the properties as a function of cluster size and highlight the notably more interesting cluster dynamics of the water trimer when compared to the other water clusters. © 2019 Wiley Periodicals, Inc. © 2019 Wiley Periodicals, Inc.

Item Type: Journal Article
Additional Information: Copyright for this article belongs to John Wiley and Sons Inc.
Keywords: Bond strength (materials); Hydrogen bonds; Molecular dynamics, Average life; Average lifetime; Cluster dynamics; Complex solution; Cooperativity effects; Hydrogen bond dynamics; Relative stabilities; Water cluster, Quantum chemistry
Department/Centre: Division of Chemical Sciences > Solid State & Structural Chemistry Unit
Depositing User: Id for Latest eprints
Date Deposited: 09 Apr 2019 05:25
Last Modified: 09 Apr 2019 05:25
URI: http://eprints.iisc.ac.in/id/eprint/62046

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