Abstract

Interpretation of thermal motion in molecular crystals is important for obtaining accurate bond lengths. However, even in a simple case, such as a rigid body, serious difficulties may arise. Contrary to what seems to be a widespread feeling, mathematical methods for overcoming these difficulties, such as regression on principal components, may often lead to results without physical meaning, and a good fit to individual B's is not necessarily a proof of a correct procedure. For an accurate bond-length correction, a lattice-dynamical treatment is particularly promising as a practical method of solution: examples of application, which result in a satisfactory interpretation of molecular motion, are given.

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