uu.seUppsala University Publications
Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
The vibrating hydroxide ion in water
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Materials Chemistry, Structural Chemistry.
Department of Chemistry, Université Bordeaux 1, 351, Cours de la Libération Bld. A12, F-33405 Talence CEDEX, France.
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Materials Chemistry, Structural Chemistry.
Institute of Chemistry, Faculty of Science, Sts. Cyril and Methodius University, P.O. Box 162, 1000 Skopje, Republic of Macedonia.
Show others and affiliations
2011 (English)In: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 514, no 1-3, 1-15 p.Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
2011. Vol. 514, no 1-3, 1-15 p.
National Category
Materials Chemistry Inorganic Chemistry
Research subject
Chemistry with specialization in Inorganic Chemistry
Identifiers
URN: urn:nbn:se:uu:diva-159932DOI: 10.1016/j.cplett.2011.07.042ISI: 000295537500001OAI: oai:DiVA.org:uu-159932DiVA: diva2:447454
Available from: 2011-10-12 Created: 2011-10-12 Last updated: 2017-12-08Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full text

Authority records BETA

Kersti, HermanssonSpångberg, DanielMitev, Pavlin D.

Search in DiVA

By author/editor
Kersti, HermanssonSpångberg, DanielMitev, Pavlin D.
By organisation
Structural Chemistry
In the same journal
Chemical Physics Letters
Materials ChemistryInorganic Chemistry

Search outside of DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric score

doi
urn-nbn
Total: 798 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf