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

Ninković, Dragan

Stanković, Ivana

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 / CyanocyclohexaneSource:
Physical Chemistry Chemical Physics, 2020, 22, 7, 4138-4143Publisher:
- Royal Society of Chemistry
Funding / projects:
DOI: 10.1039/C9CP07042G
ISSN: 1463-9076
PubMed: 32037414
WoS: 000518624400041
Scopus: 2-s2.0-85080846849
URI
http://cherry.chem.bg.ac.rs/handle/123456789/3977https://cer.ihtm.bg.ac.rs/handle/123456789/3586
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IHTMTY - JOUR AU - Milovanović, Milan R. AU - Živković, Jelena M. AU - Ninković, Dragan AU - Stanković, Ivana AU - Zarić, Snežana D. PY - 2020 UR - http://cherry.chem.bg.ac.rs/handle/123456789/3977 UR - https://cer.ihtm.bg.ac.rs/handle/123456789/3586 AB - 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. PB - Royal Society of Chemistry T2 - Physical Chemistry Chemical Physics T1 - How flexible is the water molecule structure? Analysis of crystal structures and the potential energy surface VL - 22 IS - 7 SP - 4138 EP - 4143 DO - 10.1039/C9CP07042G ER -
@article{ author = "Milovanović, Milan R. and Živković, Jelena M. and Ninković, Dragan and Stanković, Ivana and Zarić, Snežana D.", year = "2020", 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.", publisher = "Royal Society of Chemistry", journal = "Physical Chemistry Chemical Physics", title = "How flexible is the water molecule structure? Analysis of crystal structures and the potential energy surface", volume = "22", number = "7", pages = "4138-4143", doi = "10.1039/C9CP07042G" }
Milovanović, M. R., Živković, J. M., Ninković, D., Stanković, I.,& Zarić, S. D.. (2020). How flexible is the water molecule structure? Analysis of crystal structures and the potential energy surface. in Physical Chemistry Chemical Physics Royal Society of Chemistry., 22(7), 4138-4143. https://doi.org/10.1039/C9CP07042G
Milovanović MR, Živković JM, Ninković D, Stanković I, Zarić SD. How flexible is the water molecule structure? Analysis of crystal structures and the potential energy surface. in Physical Chemistry Chemical Physics. 2020;22(7):4138-4143. doi:10.1039/C9CP07042G .
Milovanović, Milan R., Živković, Jelena M., Ninković, Dragan, Stanković, Ivana, Zarić, Snežana D., "How flexible is the water molecule structure? Analysis of crystal structures and the potential energy surface" in Physical Chemistry Chemical Physics, 22, no. 7 (2020):4138-4143, https://doi.org/10.1039/C9CP07042G . .