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Entanglement and co-tunneling of two equivalent protons in hydrogen bond pairs
2018
Journal of Chemical Physics
Quantum mechanical free energy profiles with post-quantization restraints: Binding free energy of the water dimer over a broad range of temperatures A theoretical study is reported of a system of two identical symmetric hydrogen bonds, weakly coupled such that the two mobile protons can move either separately (stepwise) or together (concerted). It is modeled by two equivalent quartic potentials interacting through dipolar and quadrupolar coupling terms. The tunneling Hamiltonian has two
doi:10.1063/1.5000681
pmid:29544290
fatcat:aaogvewuu5eqjb6fsikz6oxofa