How flexible is the water molecule structure? Analysis of crystal structures and the potential energy surface
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AuthorsMilovanović, Milan R.
Živković, Jelena M.
Stanković, Ivana M.
Zarić, Snežana D.
Article (Published version)
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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.
Keywords:Electron Diffraction / Organofluorine Compound / Cyanocyclohexane
Source:Physical Chemistry Chemical Physics, 2020, 22, 7, 4138-4143
- Royal Society of Chemistry