Classical and Quantum Molecular Dynamics in NMR Spectra

The book provides a detailed account of how condensed-phase molecular dynamics are reflected in the line shapes of NMR spectra. The theories establishing connections between random,time-dependent molecular processesand lineshape effects are exposed in depth. Special emphasis is placed on the theoretical aspects, involving in particular intermolecular processes in solution, and molecular symmetry issues. The Liouville super-operator formalism is briefly introduced and used wherever it is beneficial for the transparency ofpresentation. The proposed formal descriptions of the discussed problemsare sufficiently detailed to be implemented on a computer. Practical applications of the theory in solid- and liquid-phase studies are illustrated with appropriate experimental examples, exposing the potential ofthe lineshape method in elucidating molecular dynamics NMR-observable molecular phenomena wherequantization of the spatial nuclear degrees of freedom is crucial are addressed in the last part of the book. As an introduction to this exciting research field,selected aspects of the quantum mechanics of isolated systems undergoing rotational tunnelling are reviewed, together with some basic information about quantum systems interacting with their condensed environment. The quantum theory of rate processes evidenced in the NMR lineshapes ofmolecular rotors is presented, and illustrated with appropriate experimentalexamples from both solid- and liquid-phase spectra. In this context, the everlasting problem of the quantum-to-classical transition isdiscussed at a quantitative level. The book will be suitable for graduate students and new and practising researchers using NMR techniques.