Hamiltonian Characterization for Dipolar Coupled Spin Systems

Measuring the Hamiltonian of dipolar coupled spin systems is usually a difficult task due to the high complexity of their spectra. Currently, molecules with unknown geometrical structure and low symmetry are extremely tedious or impossible to analyze by sheer spectral fitting. We present a novel method that addresses the problem of spectral analysis, and report experimental results of extracting, by spectral fitting, the parameters of an oriented 6-spin system with very low symmetry in structure, without using a priori knowledge or assumptions on the molecular geometry or order parameters. The advantages of our method are achieved with the use of a new spectral analysis algorithm - NAFONS (Non-Assigned Frequency Optimization of NMR Spectra), and by the use of simplified spectra obtained by transition selective pulses. This new method goes beyond the limit of spectral analysis for dipolar coupled spin systems and is helpful for related fields, such as quantum computation and molecular structure analysis.