A diabatic state model for double proton transfer in hydrogen bonded complexes
arXiv:1407.3536 · doi:10.1063/1.4895007
Abstract
Four diabatic states are used to construct a simple model for double proton transfer in hydrogen bonded complexes. Key parameters in the model are the proton donor-acceptor separation R and the ratio, D_1/D_2, between the proton affinity of a donor with one and two protons. Depending on the values of these two parameters the model describes four qualitatively different ground state potential energy surfaces, having zero, one, two, or four saddle points. In the limit D_2=D_1 the model reduces to two decoupled hydrogen bonds. As R decreases a transition can occur from a concerted to a sequential mechanism for double proton transfer.
arXiv comment13 pages, 4 figures
References in corpus (4)
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- Quantum entanglement between electronic and vibrational degrees of freedom in molecules
- Unified description of hydrogen bonding and of proton transfer by a two-state effective Hamiltonian
- Competing tunneling trajectories in a 2D potential with variable topology as a model for quantum bifurcations