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.
CITATION STYLE
Milovanović, M. R., Živković, J. M., Ninković, D. B., Stanković, I. M., & Zarić, S. D. (2020). How flexible is the water molecule structure? Analysis of crystal structures and the potential energy surface. Physical Chemistry Chemical Physics, 22(7), 4138–4143. https://doi.org/10.1039/c9cp07042g
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