Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association-8th-edition
  • 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
A quantum mechanics/molecular dynamics study of electric field gradient fluctuations in the liquid phase. the case of na+ in aqueous solution
Stockholm University, Faculty of Science, Department of Applied Environmental Science (ITM).ORCID iD: 0000-0001-9783-4535
Show others and affiliations
2013 (English)In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 15, no 5, p. 1621-1631Article in journal (Refereed) Published
Abstract [en]

The Na-23 quadrupolar coupling constant of the Na+ ion in aqueous solution has been predicted using molecular dynamics simulations and hybrid quantum mechanics/molecular mechanics methods for the calculation of electric field gradients. The developed computational approach is generally expected to provide reliable estimates of the quadrupolar coupling constants of monoatomic species in condensed phases, and we show here that intermolecular polarization and non-electrostatic interactions are of crucial importance as they result in a 100% increased quadrupolar coupling constant of the ion as compared to a simpler pure electrostatic picture. These findings question the reliability of the commonly applied classical Sternheimer approximation for the calculations of the electric field gradient. As it can be expected from symmetry considerations, the quadrupolar coupling constants of the 5- and 6-coordinated Na+ ions in solution are found to differ significantly.

Place, publisher, year, edition, pages
2013. Vol. 15, no 5, p. 1621-1631
National Category
Physical Chemistry
Identifiers
URN: urn:nbn:se:su:diva-88299DOI: 10.1039/c2cp41993aISI: 000313565300032OAI: oai:DiVA.org:su-88299DiVA, id: diva2:612168
Note

AuthorCount:5;

Available from: 2013-03-20 Created: 2013-03-12 Last updated: 2022-02-24Bibliographically approved

Open Access in DiVA

No full text in DiVA

Other links

Publisher's full text

Authority records

Laaksonen, AattoMocci, Francesca

Search in DiVA

By author/editor
Laaksonen, AattoMocci, Francesca
By organisation
Department of Applied Environmental Science (ITM)Department of Materials and Environmental Chemistry (MMK)
In the same journal
Physical Chemistry, Chemical Physics - PCCP
Physical Chemistry

Search outside of DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric score

doi
urn-nbn
Total: 735 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association-8th-edition
  • 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