Endre søk
RefereraExporteraLink to record
Permanent link

Direct link
Referera
Referensformat
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Annet format
Fler format
Språk
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Annet språk
Fler språk
Utmatningsformat
  • 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
KTH, Skolan för bioteknologi (BIO), Teoretisk kemi och biologi.
KTH, Skolan för bioteknologi (BIO), Teoretisk kemi och biologi.ORCID-id: 0000-0002-1763-9383
Vise andre og tillknytning
2013 (engelsk)Inngår i: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 15, nr 5, s. 1621-1631Artikkel i tidsskrift (Fagfellevurdert) 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.

sted, utgiver, år, opplag, sider
2013. Vol. 15, nr 5, s. 1621-1631
Emneord [en]
Quadrupole Coupling-Constants, Monte-Carlo Simulations, Gaussian-Basis Sets, Alkali-Metal Ions, Molecular-Dynamics, Nmr Relaxation, Spin Relaxation, Wave-Functions, Computer-Simulations, Magnetic-Relaxation
HSV kategori
Identifikatorer
URN: urn:nbn:se:kth:diva-118253DOI: 10.1039/c2cp41993aISI: 000313565300032Scopus ID: 2-s2.0-84872060943OAI: oai:DiVA.org:kth-118253DiVA, id: diva2:605387
Merknad

QC 20130214

Tilgjengelig fra: 2013-02-14 Laget: 2013-02-14 Sist oppdatert: 2017-12-06bibliografisk kontrollert

Open Access i DiVA

Fulltekst mangler i DiVA

Andre lenker

Forlagets fulltekstScopus

Søk i DiVA

Av forfatter/redaktør
Aidas, KestutisÅgren, Hans
Av organisasjonen
I samme tidsskrift
Physical Chemistry, Chemical Physics - PCCP

Søk utenfor DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric

doi
urn-nbn
Totalt: 223 treff
RefereraExporteraLink to record
Permanent link

Direct link
Referera
Referensformat
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Annet format
Fler format
Språk
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Annet språk
Fler språk
Utmatningsformat
  • html
  • text
  • asciidoc
  • rtf