Liquid-state paramagnetic relaxation from first principles

Jyrki Rantaharju and Juha Vaara
Phys. Rev. A 94, 043413 – Published 19 October 2016
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Abstract

We simulate nuclear and electron spin relaxation rates in a paramagnetic system from first principles. Sampling a molecular dynamics trajectory with quantum-chemical calculations produces a time series of the instantaneous parameters of the relevant spin Hamiltonian. The Hamiltonians are, in turn, used to numerically solve the Liouville–von Neumann equation for the time evolution of the spin density matrix. We demonstrate the approach by studying the aqueous solution of the Ni2+ ion. Taking advantage of Kubo's theory, the spin-lattice (T1) and spin-spin (T2) relaxation rates are extracted from the simulations of the time dependence of the longitudinal and transverse magnetization, respectively. Good agreement with the available experimental data is obtained by the method.

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  • Received 6 July 2016

DOI:https://doi.org/10.1103/PhysRevA.94.043413

©2016 American Physical Society

Physics Subject Headings (PhySH)

Atomic, Molecular & OpticalStatistical Physics & Thermodynamics

Authors & Affiliations

Jyrki Rantaharju* and Juha Vaara

  • NMR Research Unit, P.O. Box 3000, FIN-90014 University of Oulu, Finland

  • *jyrki.rantaharju@oulu.fi

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Issue

Vol. 94, Iss. 4 — October 2016

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