2021/12/07 by Ivan Hubač, Stephen D. Wilson, Hubač, I. +1
Chemistry · Physics and Astronomy · #Advanced Chemical Physics Studies #Biological Physics (physics.bio-ph) #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Molecular Spectroscopy and Structure #Molecular spectroscopy and chirality #Quantum Physics (quant-ph)
paper · pdf · doi:10.48550/arxiv.2112.03774
openalex publication_date 2021/12/07 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
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.