A neutron diffraction study from 6 to 293 K and a macroscopic-scale quantum theory of the hydrogen bonded dimers in the crystal of benzoic acid

Details A neutron diffraction study from 6 to 293 K and a macroscopic-scale quantum theory of the hydrogen bonded dimers in the crystal of benzoic acid A neutron diffraction study from 6 to 293 K and a macroscopic-scale quantum theory of the hydrogen bonded dimers in the crystal of benzoic acid

2011-11-02

arxiv.org/abs/1111.0662v1

Physics

Chemical Physics

Scientific paper

The crystal of benzoic acid is comprised of tautomeric centrosymmetric dimers linked through bistable hydrogen bonds. Statistical disorder of the bonding protons is excluded by neutron diffraction from 6 K to 293 K. In addition to diffraction data, vibrational spectra and relaxation rates measured with solid-state-NMR and quasi-elastic neutron scattering are consistent with wave-like, rather than particle-like protons. We present a macroscopic-scale quantum theory for the bonding protons represented by a periodic lattice of fermions. The adiabatic separation, the exclusion principle, and the antisymmetry postulate yield a static lattice-state immune to decoherence. According to the theory of quantum measurements, vibrational spectroscopy and relaxometry involve realizations of decoherence-free Bloch states for nonlocal symmetry species that did not exist before the measurement. The eigen states are fully determined by three temperature-independent parameters which are effectively measured: the energy difference between tautomer sublattices; the double-well asymmetry for proton oscillators; the delocalization degree of the wavefunctions. The spontaneous decay of Bloch states accounts for relaxometry data. On the other hand, static states realized by elastic scattering account for diffraction data. We conclude that both quantum and classical physics hold at every temperature.

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