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Issue 7, 2020
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How flexible is the water molecule structure? Analysis of crystal structures and the potential energy surface

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Abstract

Water molecules from crystal structures archived in the CSD show a relatively large range both in the bond angle and bond lengths. High level ab initio calculations at the CCSD(T)/CBS level predicted a possibility for energetically low-cost (±1 kcal mol−1) changes of the bond angle and bond lengths in a wide range, from 96.4° to 112.8° and from 0.930 Å to 0.989 Å, respectively.

Graphical abstract: How flexible is the water molecule structure? Analysis of crystal structures and the potential energy surface

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Article information


Submitted
31 Dec 2019
Accepted
28 Jan 2020
First published
28 Jan 2020

Phys. Chem. Chem. Phys., 2020,22, 4138-4143
Article type
Paper

How flexible is the water molecule structure? Analysis of crystal structures and the potential energy surface

M. R. Milovanović, J. M. Živković, D. B. Ninković, I. M. Stanković and S. D. Zarić, Phys. Chem. Chem. Phys., 2020, 22, 4138
DOI: 10.1039/C9CP07042G

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