Wednesday, July 16, 2014

A simple model for double proton transfer

I just finished a paper

Here is the 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, D1/D2, 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 D2=D1 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.

I welcome comments and suggestions.

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