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

作者：Fillaux Francois; Cousson Alain

来源：Chemical Physics, 2016, 479: 26-35.

DOI：10.1016/j.chemphys.2016.09.016

• Benzoic acid
• Neutron diffraction
• Hydrogen bonding
• Tautomerism
• Tunneling
• Quantum mechanics

Measurements via different techniques of the crystal of benzoic acid have led to conflicting conceptions of tautomerism: statistical disorder for diffraction; semiclassical jumps for relaxometry; quantum states for vibrational spectroscopy. We argue that these conflicts follow from the prejudice that nuclear positions and eigenstates are pre-existing to measurements, what is at variance with the principle of complementarity. We propose a self-contained quantum theory. First of all, new single-crystal neutron diffraction data accord with long-range correlation for proton-site occupancies. Then we introduce a macroscopic-scale quantum-state emerging from phonon condensation, for which nuclear positions and eigenstates are indefinite. As to quantum-measurements, an incoming wave (neutron or photon) entangled with the condensate realizes a transitory state, either in the space of static nuclear-coordinates (diffraction), or in that of the symmetry coordinates (spectroscopy and relaxometry). We derive temperature-laws for proton-site occupancies and for the relaxation rate, which compare favorably with measurements.

• 出版日期2016-11-10
• 单位中国地震局