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Zero-field splitting in the isoelectronic aqueous Gd(III) and Eu(II) complexes from a first principles analysis
Stockholm University, Faculty of Science, Department of Physics.
Stockholm University, Faculty of Science, Department of Physics.
Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
Stockholm University, Faculty of Science, Department of Physics.
Number of Authors: 4
2018 (English)In: Chemical Physics, ISSN 0301-0104, E-ISSN 1873-4421, Vol. 503, p. 56-64Article in journal (Refereed) Published
Abstract [en]

The zero-field splitting (ZFS) of the ground state octet in aqueous Eu(II) and Gd(III) solutions was investigated through multi-configurational quantum chemical calculations and ab initio molecular dynamics (AIMD) simulations. Investigation of the ZFS of the lanthanide ions is essential to understand the electron spin dynamics and nuclear spin relaxation around paramagnetic ions and consequently the mechanisms underlying applications like magnetic resonance imaging. We found by comparing clusters at identical geometries but different metallic centres that there is not a simple relationship for their ZFS, in spite of the complexes being isoelectronic-each containing 7 unpaired f electrons. Through sampling it was established that inclusion of the first hydration shell has a dominant (over 90 %) influence on the ZFS. Extended sampling of aqueous Gd(III) showed that the 2nd order spin Hamiltonian formalism is valid and that the rhombic ZFS component is decisive.

Place, publisher, year, edition, pages
2018. Vol. 503, p. 56-64
Keyword [en]
Paramagnetic, Nuclear spin relaxation, Gd(III), Eu(II), Zero-field splitting, Ab initio molecular dynamics
National Category
Chemical Sciences Physical Sciences
Identifiers
URN: urn:nbn:se:su:diva-154708DOI: 10.1016/j.chemphys.2018.02.002ISI: 000426453200008OAI: oai:DiVA.org:su-154708DiVA, id: diva2:1197245
Available from: 2018-04-12 Created: 2018-04-12 Last updated: 2018-04-23Bibliographically approved
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Khan, ShehryarKowalewski, JozefOdelius, Michael
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