Optimized multiple quantum MAS lineshape simulations in solid state NMR

Published: 1 October 2009| Version 1 | DOI: 10.17632/bvk7dy2jgx.1
William J. Brouwer, Michael C. Davis, Karl T. Mueller


Abstract The majority of nuclei available for study in solid state Nuclear Magnetic Resonance have half-integer spin I > 1 / 2, with corresponding electric quadrupole moment. As such, they may couple with a surrounding electric field gradient. This effect introduces anisotropic line broadening to spectra, arising from distinct chemical species within polycrystalline solids. In Multiple Quantum Magic Angle Spinning (MQMAS) experiments, a second frequency dimension is created, devoid of quadrupolar anis... Title of program: mqmasOPT Catalogue Id: AEEC_v1_0 Nature of problem The optimal simulation and modeling of multiple quantum magic angle spinning NMR spectra, for general systems, especially those with mild to significant disorder. The approach outlined and implemented in C and OCTAVE also produces model parameter error estimates. Versions of this program held in the CPC repository in Mendeley Data AEEC_v1_0; mqmasOPT; 10.1016/j.cpc.2009.05.012 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)



Atomic Physics, Computational Physics