A diabatic state model for double proton transfer in hydrogen bonded complexes

作者：McKenzie Ross H^*

来源：Journal of Chemical Physics, 2014, 141(10): 104314.

DOI：10.1063/1.4895007

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. Only for the latter are there four stable tautomers. In the limit D-2 = D-1 the model reduces to two decoupled hydrogen bonds. As R decreases a transition can occur from a synchronous concerted to an asynchronous concerted to a sequential mechanism for double proton transfer.

• 出版日期2014-9-14