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How flexible is the water molecule structure? Analysis of crystal structures and the potential energy surface
dc.creator | Milovanović, Milan R. | |
dc.creator | Živković, Jelena M. | |
dc.creator | Ninković, Dragan | |
dc.creator | Stanković, Ivana | |
dc.creator | Zarić, Snežana D. | |
dc.date.accessioned | 2020-06-30T11:07:13Z | |
dc.date.available | 2020-06-30T11:07:13Z | |
dc.date.issued | 2020 | |
dc.identifier.issn | 1463-9076 | |
dc.identifier.uri | http://cherry.chem.bg.ac.rs/handle/123456789/3977 | |
dc.identifier.uri | https://cer.ihtm.bg.ac.rs/handle/123456789/3586 | |
dc.description.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. | en |
dc.publisher | Royal Society of Chemistry | |
dc.relation | info:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172065/RS// | |
dc.rights | restrictedAccess | |
dc.source | Physical Chemistry Chemical Physics | |
dc.subject | Electron Diffraction | |
dc.subject | Organofluorine Compound | |
dc.subject | Cyanocyclohexane | |
dc.title | How flexible is the water molecule structure? Analysis of crystal structures and the potential energy surface | en |
dc.type | article | |
dc.rights.license | ARR | |
dcterms.abstract | Миловановић, Милан Р.; Нинковић, Драган; Станковић, Ивана; Живковић, Јелена М.; Зарић, Снежана Д.; | |
dc.citation.volume | 22 | |
dc.citation.issue | 7 | |
dc.citation.spage | 4138 | |
dc.citation.epage | 4143 | |
dc.citation.rank | M21~ | |
dc.identifier.pmid | 32037414 | |
dc.identifier.doi | 10.1039/C9CP07042G | |
dc.identifier.scopus | 2-s2.0-85080846849 | |
dc.identifier.wos | 000518624400041 | |
dc.type.version | publishedVersion |