Computer Simulations in Solid-State NMR. III. Powder Averaging

2003), aspects of simulations of NMR responses from powders are discussed. The underlying equations for powder averaging are derived, and it is demonstrated how powder averages may be estimated numerically. Orientational symmetry in solid-state NMR is summarized and exploited to achieve more efficient calculations. Explicit computer code in C/C is given for simulation of NMR spectra from powders containing (1) two homonuclear spins-1/2 in a static sample and (2) a heteronuclear two spin-1/2 system under magic-angle-spinning conditions. © 2003 Wiley Periodicals, Inc. Concepts Magn Reson Part A 18A: 24–55, 2003 KEY WORDS: solid-state NMR; numerical simulation; computer algorithm; powder aver-age; orientational average; orientational symmetry; static solid; magic-angle-spinning; dy-namically inhomogeneous Hamiltonia