From molecular quantum electrodynamics at finite temperatures to nuclear magnetic resonance

The algebraic reformulation of molecular Quantum Electrodynamics ( mQED ) at fi nite temperatures
is applied to Nuclear Magnetic Resonance ( NMR ) in order to provide a foundation for the
reconstruction of much more detailed molecular structures, than possible with current methods.
Conventional NMR theories are directly related to the effective spin model, which idealizes nuclei as
fi xed points in a lattice  3 . However, the delocalization of spins due to the thermal energy is more
realistically described by the amplitude square of the nuclear wave function |Ψ β ( X )| 2
with Î  X n3 ,
instead of fi xed points in  3 . In addition, the phenomenological integration of thermalization only
allows an investigation of the molecular structure based on the position of the punctiform center of an
NMR signal, but not based on the width and shape of NMR signals. Hence, a lot information on
molecular structures remain hidden in experimental NMR data. In this document it is shown how
|Ψ β ( X )| 2
, Î  X n3 can be reconstructed from NMR data. To this end, it is shown how NMR spectra
can be calculated directly from mQED at fi nite temperatures without involving the effective
description. The new method connects all data points — the positions, widths, heights and shapes —description. The new method connects all data points — the positions, widths, heights and shapes — of
NMR signals directly with the molecular structure, which allows more detailed investigations of the
underlying system. Furthermore, it is shown that the presented method corrects wrong predictions of
the effective spin model. The fundamental problem of performing numerical calculations with the
in fi nite-dimensional radiation fi eld is solved by using a puri fi ed representation of a KMS state on a


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