onr:"swepub:oai:DiVA.org:kth-118253"
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- Aidas, KestutisKTH,Teoretisk kemi och biologi (author)
A quantum mechanics/molecular dynamics study of electric field gradient fluctuations in the liquid phase. The case of Na+ in aqueous solution
- Article/chapterEnglish2013
Publisher, publication year, extent ...
- 2013
- Royal Society of Chemistry (RSC),2013
- printrdacarrier
Numbers
- LIBRIS-ID:oai:DiVA.org:kth-118253
- https://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-118253URI
- https://doi.org/10.1039/c2cp41993aDOI
- https://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-88299URI
Supplementary language notes
- Language:English
- Summary in:English
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- SwePubSwePub
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Notes
- QC 20130214
- AuthorCount:5;
- 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.
Subject headings and genre
- NATURVETENSKAP Kemi Fysikalisk kemi hsv//swe
- NATURAL SCIENCES Chemical Sciences Physical Chemistry hsv//eng
- Quadrupole Coupling-Constants
- Monte-Carlo Simulations
- Gaussian-Basis Sets
- Alkali-Metal Ions
- Molecular-Dynamics
- Nmr Relaxation
- Spin Relaxation
- Wave-Functions
- Computer-Simulations
- Magnetic-Relaxation
Added entries (persons, corporate bodies, meetings, titles ...)
- Ågren, HansKTH,Teoretisk kemi och biologi(Swepub:kth)u1l2s96v (author)
- Kongsted, Jacob (author)
- Laaksonen, AattoStockholms universitet,Institutionen för tillämpad miljövetenskap (ITM)(Swepub:su)aatto (author)
- Mocci, FrancescaStockholms universitet,Institutionen för material- och miljökemi (MMK)(Swepub:su)frmo4076 (author)
- KTHTeoretisk kemi och biologi (creator_code:org_t)
Related titles
- In:Physical Chemistry, Chemical Physics - PCCP: Royal Society of Chemistry (RSC)15:5, s. 1621-16311463-90761463-9084
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