Introduction to NMR Quantum Computing

Cory, Introduction to NMR Quantum Information Processing , p. 411 R 281 Y. Yamamoto, T.D. Ladd, J.R. Goldman and F. Yamaguchi, Solid-State Crystal Lattice NMR Quantum Computation , p. 441... 

Frequently the work involved conjugated molecules to which Electronic population analysis was usually added to the energy calculations and a theoretical dipole moment was obtained that could be compared with the experimental data. With the advent of NMR. and ESR. spectroscopy other observables became available, and theory was successfully applied to the interpretation of these spectra. However, very little was done in the field of real chemistry, that is, in the study of reaction mechanisms and reaction rates. Over the last decade the availability of large electronic computers, the introduction of approximate but reliable quantum mechanical methods which include all the electrons, or at least all valence electrons in a molecular system and the discovery of the rules of orbital symmetry have led to a significant change of the situation. 

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