How flexible is the water molecule structure? Analysis of crystal structures and the potential energy surface
Само за регистроване кориснике
2020
Аутори
Milovanović, Milan R.Živković, Jelena M.
Ninković, Dragan
Stanković, Ivana M.
Zarić, Snežana D.
Чланак у часопису (Објављена верзија)
Метаподаци
Приказ свих података о документуАпстракт
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.
Кључне речи:
Electron Diffraction / Organofluorine Compound / CyanocyclohexaneИзвор:
Physical Chemistry Chemical Physics, 2020, 22, 7, 4138-4143Издавач:
- Royal Society of Chemistry
DOI: 10.1039/C9CP07042G
ISSN: 1463-9076
WoS: 000518624400041
Scopus: 2-s2.0-85080846849
Колекције
Институција/група
Hemijski fakultet / Faculty of ChemistryTY - JOUR AU - Milovanović, Milan R. AU - Živković, Jelena M. AU - Ninković, Dragan AU - Stanković, Ivana M. AU - Zarić, Snežana D. PY - 2020 UR - https://cherry.chem.bg.ac.rs/handle/123456789/3977 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 M. 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. M.,& 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 IM, 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 M., 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 . .