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Issue 5, 2013
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A quantum mechanics/molecular dynamics study of electric field gradient fluctuations in the liquid phase. The case of Na+ in aqueous solution

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Abstract

The 23Na 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.

Graphical abstract: A quantum mechanics/molecular dynamics study of electric field gradient fluctuations in the liquid phase. The case of Na+ in aqueous solution

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Publication details

The article was received on 14 Jun 2012, accepted on 17 Aug 2012 and first published on 26 Nov 2012


Article type: Paper
DOI: 10.1039/C2CP41993A
Citation: Phys. Chem. Chem. Phys., 2013,15, 1621-1631
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    A quantum mechanics/molecular dynamics study of electric field gradient fluctuations in the liquid phase. The case of Na+ in aqueous solution

    K. Aidas, H. Ågren, J. Kongsted, A. Laaksonen and F. Mocci, Phys. Chem. Chem. Phys., 2013, 15, 1621
    DOI: 10.1039/C2CP41993A

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