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Nuclear quadrupole resonance lineshape analysis for different motional models: Stochastic Liouville approach
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10.1063/1.3664783
/content/aip/journal/jcp/135/22/10.1063/1.3664783
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/22/10.1063/1.3664783
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

2H spectra at B 0 = 0.1T for a Q = 220 kHz,  η = 0 for different correlation times τ R .

Image of FIG. 2.
FIG. 2.

(a) 14N spectra at B 0 = 1T for a Q = 3.6 MHz,  η = 0 for different correlation times τ R . (b) 14N spectra at B 0 = 1T for a Q = 3.6 MHz,  τ R = 0.5 μs for different asymmetry parameters η.

Image of FIG. 3.
FIG. 3.

35Cl spectra at B 0 = 1T for a Q = 30 MHz,  η = 0 for different correlation times τ R .

Image of FIG. 4.
FIG. 4.

79Br (solid lines) and 35Cl (dashed lines) spectra at B 0 = 1T for a Q = 30 MHz,  τ c = 50 ns for different quadrupole asymmetry parameters η.

Image of FIG. 5.
FIG. 5.

(a) 2H spectra at B 0 = 0.1T for a Q = 220 kHz,  η = 0,  τ R = 0.5 μs for the free diffusion model of Eq. (7) for different correlation times τ. (b) 2H spectra at B 0 = 0.1T for a Q = 220 kHz,  η = 0,  τ R = 0.5 μs for the jump diffusion model of Eq. (8) for different correlation times τ.

Image of FIG. 6.
FIG. 6.

14N spectra at B 0 = 1T for a Q = 3.6 MHz,  η = 0.4,  τ R = 50 ns for different correlation times τ; solid lines—free diffusion model of Eq. (7) and dashed lines—jump diffusion model of Eq. (8).

Image of FIG. 7.
FIG. 7.

(a) 2H spectrum at B 0 = 0.1T, a Q = 220 kHz,  η = 0 τ R = 0.5 μs, τ = 2 μs for the free diffusion model of Eq. (7) (red line) compared with corresponding 2H spectra for the simple diffusion model for (a) τ R = 1.5 μs, (b) τ R = 2.0 μs, (c) τ R = 2.5 μs, (d) τ R = 3.0 μs. (b) 2H spectrum at B 0 = 0.1T, a Q = 220 kHz,  η = 0 τ R = 0.5 μs,  τ = 3 μs for the jump diffusion model of Eq. (8) compared with corresponding 2H spectra for the simple diffusion model for (a) τ R = 1.5 μs, (b) τ R = 2.0 μs, and (c) τ R = 4.0 μs.

Image of FIG. 8.
FIG. 8.

(a) Experimental 2H NMR spectra for glycerol-h5 taken from Ref. 56—solid black lines; fits by means of the simple diffusion model: a Q = 167 kHz, τ R = 0.63 μs (241 K), and τ R = 1.2 μs (236 K)—dashed red lines. (b) Experimental 2H NMR spectrum for glycerol-h5 taken from Ref. 56—solid black line; calculations by means of the simple diffusion model: a Q = 167 kHz, τ R = 5.0 μs (from Ref. 56)—dotted red line, τ R = 3.6 μs–-solid red line, free diffusion model: τ R = 4.1 μs, τ = 2.0 μs—blue dashed line and jump diffusion model: τ R = 4.6 μs, τ = 0.5 μs—green dashed line.

Image of FIG. 9.
FIG. 9.

35Cl spectra at B 0 = 1T for a Q = 60 MHz,  η = 0 for different correlation times τ R .

Image of FIG. 10.
FIG. 10.

79Br spectra at B 0 = 1T for a Q = 30 MHz,  η = 0 for different correlation times τ R .

Image of FIG. 11.
FIG. 11.

17O spectra at B 0 = 1T for a Q = 3 MHz,  η = 0 for different correlation times τ R .

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/content/aip/journal/jcp/135/22/10.1063/1.3664783
2011-12-13
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Nuclear quadrupole resonance lineshape analysis for different motional models: Stochastic Liouville approach
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/22/10.1063/1.3664783
10.1063/1.3664783
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