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Pure Appl. Chem., 2007, Vol. 79, No. 6, pp. 1023-1039

Proton transfer across hydrogen bonds: From reaction path to Schrödinger's cat

François Fillaux1, Alain Cousson2 and Matthias J. Gutmann3

1 LADIR-CNRS, UMR 7075, Université P. et M. Curie, 2 rue Henry Dunant, 94320 Thiais, France
2 Laboratoire Léon Brillouin (CEA-CNRS), C.E. Saclay, 91191 Gif-sur-Yvette, Cedex, France
3 ISIS Facility, Rutherford Appleton Laboratory, Chilton, Didcot, OX11 0QX, UK

Abstract: We review recent studies of the interconversion mechanism of OH···O hydrogen-bonded centrosymmetric dimers through proton transfer in the prototype crystals of potassium hydrogen carbonate (KHCO3) and benzoic acid (C6H5COOH). The point at issue is whether the proton distributions at various temperatures arise from classical statistical mixtures of tautomers or quantum mechanical superposition states. A related issue is whether it is possible to probe a quantum superposition without inducing decoherence and classicality. We show that neutron diffraction can realize decoherence-free measurements for strictly defined scattering geometries and thus evidence macroscopic quantum correlations. We present a theoretical framework for decoherence-free macroscopically entangled states of the sublattice of protons. The neutron diffraction cross-section of protons is enhanced by a factor of ~45, compared to regular Bragg diffraction, and quantum correlations are observed with remarkable contrast. At elevated temperatures, up to 300 K, quantum correlations are unaffected by proton transfer. The crystal is a coherent superposition of macroscopic tunnelling states, like Schrödinger's cat in a superposition of dead and alive states.