Matches in SemOpenAlex for { <https://semopenalex.org/work/W1977751489> ?p ?o ?g. }
- W1977751489 endingPage "15" @default.
- W1977751489 startingPage "1" @default.
- W1977751489 abstract "The OH− ion in water is studied using a CPMD/BLYP + QMelectronic + QMvibrational approach. The ion resides in a cage of water molecules, which are H-bonded among each other, and pinned by H-bonding to the ion’s O atom. The water network keeps the ‘on-top’ water in place, despite the fact that this particular ion-water pair interaction is non-binding. The calculated OH− vibrational peak maximum is at ∼3645 cm−1 (experiment ∼3625 cm−1) and the shift with respect to the gas-phase is ∼ +90 cm−1 (experiment +70 cm−1). The waters molecules on each side of the ion (O and H) induce a substantial OH− vibrational blueshift, but the net effect is much smaller than the sum. A parabolic ‘frequency-field’ relation qualitatively explains this non-additivity. The calculated ‘in-liquid’ ν(OH−) anharmonicity is 85 cm−1." @default.
- W1977751489 created "2016-06-24" @default.
- W1977751489 creator A5019786142 @default.
- W1977751489 creator A5021119977 @default.
- W1977751489 creator A5027589777 @default.
- W1977751489 creator A5035932611 @default.
- W1977751489 creator A5051976495 @default.
- W1977751489 creator A5066951600 @default.
- W1977751489 date "2011-09-01" @default.
- W1977751489 modified "2023-10-07" @default.
- W1977751489 title "The vibrating hydroxide ion in water" @default.
- W1977751489 cites W1513985552 @default.
- W1977751489 cites W1963536831 @default.
- W1977751489 cites W1963815991 @default.
- W1977751489 cites W1965372033 @default.
- W1977751489 cites W1966263858 @default.
- W1977751489 cites W1975834451 @default.
- W1977751489 cites W1976977709 @default.
- W1977751489 cites W1984396285 @default.
- W1977751489 cites W1991394389 @default.
- W1977751489 cites W1993426798 @default.
- W1977751489 cites W2001070243 @default.
- W1977751489 cites W2003517462 @default.
- W1977751489 cites W2003709267 @default.
- W1977751489 cites W2005934781 @default.
- W1977751489 cites W2006484092 @default.
- W1977751489 cites W2007893417 @default.
- W1977751489 cites W2009761823 @default.
- W1977751489 cites W2010317468 @default.
- W1977751489 cites W2017872087 @default.
- W1977751489 cites W2019923586 @default.
- W1977751489 cites W2021153596 @default.
- W1977751489 cites W2025961011 @default.
- W1977751489 cites W2033932229 @default.
- W1977751489 cites W2038208367 @default.
- W1977751489 cites W2038935283 @default.
- W1977751489 cites W2038959490 @default.
- W1977751489 cites W2040386883 @default.
- W1977751489 cites W2046599934 @default.
- W1977751489 cites W2052372639 @default.
- W1977751489 cites W2058028884 @default.
- W1977751489 cites W2060855868 @default.
- W1977751489 cites W2067505073 @default.
- W1977751489 cites W2068949508 @default.
- W1977751489 cites W2073125394 @default.
- W1977751489 cites W2074975483 @default.
- W1977751489 cites W2084628727 @default.
- W1977751489 cites W2084728259 @default.
- W1977751489 cites W2085569785 @default.
- W1977751489 cites W2087514108 @default.
- W1977751489 cites W2089221071 @default.
- W1977751489 cites W2090109006 @default.
- W1977751489 cites W2090931734 @default.
- W1977751489 cites W2093485847 @default.
- W1977751489 cites W2094313512 @default.
- W1977751489 cites W2095733121 @default.
- W1977751489 cites W2103707195 @default.
- W1977751489 cites W2132790124 @default.
- W1977751489 cites W2167849926 @default.
- W1977751489 cites W2169513358 @default.
- W1977751489 cites W2169843432 @default.
- W1977751489 cites W2793463880 @default.
- W1977751489 cites W2952517642 @default.
- W1977751489 doi "https://doi.org/10.1016/j.cplett.2011.07.042" @default.
- W1977751489 hasPublicationYear "2011" @default.
- W1977751489 type Work @default.
- W1977751489 sameAs 1977751489 @default.
- W1977751489 citedByCount "32" @default.
- W1977751489 countsByYear W19777514892012 @default.
- W1977751489 countsByYear W19777514892013 @default.
- W1977751489 countsByYear W19777514892014 @default.
- W1977751489 countsByYear W19777514892015 @default.
- W1977751489 countsByYear W19777514892016 @default.
- W1977751489 countsByYear W19777514892017 @default.
- W1977751489 countsByYear W19777514892018 @default.
- W1977751489 countsByYear W19777514892019 @default.
- W1977751489 countsByYear W19777514892020 @default.
- W1977751489 countsByYear W19777514892021 @default.
- W1977751489 countsByYear W19777514892023 @default.
- W1977751489 crossrefType "journal-article" @default.
- W1977751489 hasAuthorship W1977751489A5019786142 @default.
- W1977751489 hasAuthorship W1977751489A5021119977 @default.
- W1977751489 hasAuthorship W1977751489A5027589777 @default.
- W1977751489 hasAuthorship W1977751489A5035932611 @default.
- W1977751489 hasAuthorship W1977751489A5051976495 @default.
- W1977751489 hasAuthorship W1977751489A5066951600 @default.
- W1977751489 hasConcept C112887158 @default.
- W1977751489 hasConcept C113196181 @default.
- W1977751489 hasConcept C120665830 @default.
- W1977751489 hasConcept C121332964 @default.
- W1977751489 hasConcept C145148216 @default.
- W1977751489 hasConcept C147724859 @default.
- W1977751489 hasConcept C149635348 @default.
- W1977751489 hasConcept C178790620 @default.
- W1977751489 hasConcept C179104552 @default.
- W1977751489 hasConcept C183152904 @default.
- W1977751489 hasConcept C184779094 @default.
- W1977751489 hasConcept C185592680 @default.