Spin dynamics simulation of electron spin relaxation in Ni{sup 2+}(aq)

Journal Article · Mon Jul 07 04:00:00 EDT 2014 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4885050· OSTI ID:22308745

Rantaharju, Jyrki; Mareš, Jiří; Vaara, Juha ^[1]

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1. NMR Research Group, Department of Physics, University of Oulu, P.O. Box 3000, Oulu, FIN-90014 (Finland)

The ability to quantitatively predict and analyze the rate of electron spin relaxation of open-shell systems is important for electron paramagnetic resonance and paramagnetic nuclear magnetic resonance spectroscopies. We present a combined molecular dynamics (MD), quantum chemistry (QC), and spin dynamics simulation method for calculating such spin relaxation rates. The method is based on the sampling of a MD trajectory by QC calculations, to produce instantaneous parameters of the spin Hamiltonian used, in turn, to numerically solve the Liouville-von Neumann equation for the time evolution of the spin density matrix. We demonstrate the approach by simulating the relaxation of electron spin in an aqueous solution of Ni{sup 2+} ion. The spin-lattice (T{sub 1}) and spin-spin (T{sub 2}) relaxation rates are extracted directly from the simulations of the time dependence of the longitudinal and transverse magnetization, respectively. Good agreement with the available, indirectly obtained experimental data is obtained by our method.

• OSTI ID: 22308745
• Journal Information: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 1 Vol. 141; ISSN JCPSA6; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
AQUEOUS SOLUTIONS
DENSITY MATRIX
ELECTRON SPIN RESONANCE
ELECTRONS
HAMILTONIANS
MAGNETIZATION
MOLECULAR DYNAMICS METHOD
NUCLEAR MAGNETIC RESONANCE
PARAMAGNETISM
RELAXATION
SIMULATION
SPECTROSCOPY
SPIN
TIME DEPENDENCE