MathNMR: spin and spatial tensor manipulations in Mathematica.
Spin and spatial tensor manipulations are frequently required to describe the theory of NMR experiments. A Mathematica package is presented here, which provides some of the most common functions for these calculations. Examples are the calculation of matrix representations of operators, commutators, projections, rotations, Redfield matrix elements, matrix decomposition into basis operators, change of basis, coherence filtering, and the manipulation of Hamiltonians. The calculations can be performed for any spin system, containing spins 1/2 and quadrupolar spins alike, subject to computational limitations. The package will be available from upon acceptance of the article.
Jerschow
Alexej
A
Chemistry Department, New York University, New York, NY 10003, USA. alexej.jerschow@nyu.edu
D009682:Magnetic Resonance Spectroscopy; D008432:Mathematical Computing; D012984:Software