How flexible is the water molecule structure? Analysis of crystal structures and the potential energy surface
Authorized Users Only
2020
Authors
Milovanović, Milan R.Živković, Jelena M.

Ninković, Dragan
Stanković, Ivana

Zarić, Snežana D.

Article (Published version)

Metadata
Show full item recordAbstract
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 / CyanocyclohexaneSource:
Physical Chemistry Chemical Physics, 2020, 22, 7, 4138-4143Publisher:
- Royal Society of Chemistry
Projects:
DOI: 10.1039/C9CP07042G
ISSN: 1463-9076
PubMed: 32037414