Crystallographic structure refinement with quadrupolar nuclei: a combined solid-state NMR and GIPAW DFT example using MgBr(2).
نویسندگان
چکیده
Solid-state NMR spectroscopy and GIPAW DFT calculations reveal the pronounced sensitivity of (79/81)Br and (25)Mg quadrupolar coupling constants to subtle aspects of solid state structure which were not previously detected by pXRD methods.
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ورودعنوان ژورنال:
- Physical chemistry chemical physics : PCCP
دوره 11 33 شماره
صفحات -
تاریخ انتشار 2009