Shining Light on Diabolic Points

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Science  14 Oct 2011:
Vol. 334, Issue 6053, pp. 187-188
DOI: 10.1126/science.1212327

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Chemical reactions are described at a fundamental level in terms of how the potential energy of molecules changes as a function of distance between the constituent atoms. These potential energy surfaces, which describe the barriers that must be overcome as reactants form products, are calculated with molecular orbital theory, which approximates the real wave functions of molecules as combinations (configurations) of many one-electron wave functions. This approach is accepted by chemists because it accounts for the rates of many reactions, but can it be directly verified? On page 208 of this issue, Wörner et al. (1) test the validity of these descriptions of electronic structure.