NMR line-shape calculation for a linear dipolar chain

Amit Sur and I. J. Lowe
Phys. Rev. B 12, 4597 – Published 1 December 1975
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Abstract

Numerical calculations have been performed to obtain exact results for the high-temperature space- and time-dependent transverse spin pair correlation functions Grx(t), where r is the spatial separation of the spins, and the free-induction-decay function F(t), for a linear chain of N dipolar coupled spins (S=12) for N=7, 9, and 11 with periodic boundary conditions. The range Δ of the dipolar interaction was allowed to take separately the values 1, 2, and 3. The moments of the NMR line shape (M2 through M20) were obtained for the infinite chain with Δ=1 and Δ=2 and were found to be in excellent agreement with previous reliable moment calculations (M2 through M8). By an evaluation of the contribution of the four-particle terms to M6, it is shown that the Bersohn-Das theorem fails in one dimension. We find that Grx(t) for even (odd) values of r are predominantly positive (negative). This gives rise to a damped beat structure for F(t). A study of F(t) for N=7, 9, and 11 shows that our 11-spin solution reproduces that of the infinite chain at least up through the fifth node, and is also in good agreement with recent F19 free-induction-decay measurement in fluoroapatite. The nodes of F(t) were found to shift towards shorter values of time as Δ was allowed to increase. Further, for N=11, a comparison of our exact results for F(t) for Δ=3, with a Gaussian broadening of F(t) for Δ=2, shows that the effect of the weak interactions is not well approximated by a simple Gaussian broadening for this case.

  • Received 30 June 1975

DOI:https://doi.org/10.1103/PhysRevB.12.4597

©1975 American Physical Society

Authors & Affiliations

Amit Sur* and I. J. Lowe

  • Department of Physics, University of Pittsburgh, Pittsburgh, Pennsylvania 15260

  • *Present address: Belfer Graduate School of Science, Yeshiva University, New York, N. Y. 10033.

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Issue

Vol. 12, Iss. 11 — 1 December 1975

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