Superoperator Direct Method of Calculating Spectra

摘要

The sohyphen;called ldquo;directrdquo; method of calculating spectra, developed by Banwell and Primas, yields the transition frequencies directly as eigenvalues of the derivation superoperator belonging to the Hamiltonian. A set of relationships between the elements of the derivation superoperator matrixhDand those appearing in the corresponding energy matrixHis given. The derived rules result in a great simplification of the problem when the method is applied to the calculation of NMR spectra; this is exemplified by treatment of the threehyphen;spin systems.