Sökning: (db:Swepub) pers:(Ågren Hans) >
A quantum mechanics...
A quantum mechanics/molecular dynamics study of electric field gradient fluctuations in the liquid phase. The case of Na+ in aqueous solution
-
- Aidas, Kestutis (författare)
- KTH,Teoretisk kemi och biologi
-
- Ågren, Hans (författare)
- KTH,Teoretisk kemi och biologi
-
Kongsted, Jacob (författare)
-
visa fler...
-
- Laaksonen, Aatto (författare)
- Stockholms universitet,Institutionen för tillämpad miljövetenskap (ITM)
-
- Mocci, Francesca (författare)
- Stockholms universitet,Institutionen för material- och miljökemi (MMK)
-
visa färre...
-
(creator_code:org_t)
- 2013
- 2013
- Engelska.
-
Ingår i: Physical Chemistry, Chemical Physics - PCCP. - : Royal Society of Chemistry (RSC). - 1463-9076 .- 1463-9084. ; 15:5, s. 1621-1631
- Relaterad länk:
-
https://urn.kb.se/re...
-
visa fler...
-
https://doi.org/10.1...
-
https://urn.kb.se/re...
-
visa färre...
Abstract
Ämnesord
Stäng
- 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.
Ämnesord
- NATURVETENSKAP -- Kemi -- Fysikalisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Physical Chemistry (hsv//eng)
Nyckelord
- Quadrupole Coupling-Constants
- Monte-Carlo Simulations
- Gaussian-Basis Sets
- Alkali-Metal Ions
- Molecular-Dynamics
- Nmr Relaxation
- Spin Relaxation
- Wave-Functions
- Computer-Simulations
- Magnetic-Relaxation
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
Hitta via bibliotek
Till lärosätets databas