Non-adiabatic theory of the hydrogen bond. Quantum computation?

Abstract

The hydrogen bond is usually described within the clamped nucleus approximation in which electronic and vibrational motions are considered separately. This approach leads to a double-well potential which facilitates proton tunnelling. In this work, the hydrogen bond is described by a formalism based on the non-adiabatic Hamiltonian in which electronic and vibrational motions are coupled. Quasi-degeneracy associated with the hydrogen bond supports this approach which is shown to afford an alternative picture of proton tunnelling.