相关论文: Quantum Tunnelling Across Hydrogen Bonds: Proton--…

Proton tunneling across hydrogen bonds is a fundamental quantum effect with implications for spectroscopy, catalysis, and biomolecular stability. While state-of-the-art instanton and path-integral methods provide accurate multidimensional…

Novel experimental and computational studies have uncovered the proton momentum distribution in hydrogen bonded systems. In this work, we utilize recently developed open path integral Car-Parrinello molecular dynamics methodology in order…

In hydrogen bonded systems, nuclear quantum effects such as zero-point motion and tunneling can significantly affect their material properties through underlying physical and chemical processes. Presently, direct observation of the…

Based on an accurate first principles description of the energetics in H-bonded KDP, we conduct a first study of nuclear quantum effects and of the changes brought about by deuteration. Cluster tunneling involving also heavy ions is…

The role of proton tunneling in biological catalysis is investigated here within the frameworks of quantum information theory and thermodynamics. We consider the quantum correlations generated through two hydrogen bonds between a substrate…

Quantum proton tunneling (QPT) in the two representative multi-electron/-proton transfer electrode processes, i.e. hydrogen evolution reaction (HER) and oxygen reduction reaction (ORR), was investigated by using polycrystalline platinum…

Quantum tunneling reactions play a significant role in chemistry when classical pathways are energetically forbidden, be it in gas phase reactions, surface diffusion, or liquid phase chemistry. In general, such tunneling reactions are…

This work considers how the properties of hydrogen bonded complexes, D-H....A, are modified by the quantum motion of the shared proton. Using a simple two-diabatic state model Hamiltonian, the analysis of the symmetric case, where the donor…

One of the most important topics in molecular biology is the genetic stability of DNA. One threat to this stability is proton transfer along the hydrogen bonds of DNA that could lead to tautomerisation, hence creating point mutations. We…

In this paper, we study a nonlinear two-dimensional two-particle quantum tunnel effect with dissipation in diatomic H-H system. We use an instanton technique based on the path integral approach, and present analytical solutions, in the…

We present a model of proton tunnelling across DNA hydrogen bonds, compute the characteristic tunnelling time (CTT) from donor to acceptor and discuss its biological implications. The model is a double oscillator characterised by three…

A simple model is considered to study the effects of finite size and internal structure in the tunneling of bound two-body systems through a potential barrier. It is demonstrated that these effects are able to increase the tunneling…

The structural, dielectric, and thermodynamic properties of the hydrogen-bonded ferroelectric crystal potassium dihydrogen phosphate ($\mathbf{KH_2PO_4}$), KDP for short, differ significantly from those of DKDP ($\mathbf{KD_2PO_4}$). It is…

Neutron Compton Scattering measurements presented here of the momentum distribution of hydrogen in $KH_2PO_4$ (KDP) just above and well below the ferroelectric transition temperature show clearly that the proton is coherent over both sites…

Recent theoretical advances in the study of heavy ion fusion reactions below the Coulomb barrier are reviewed. Particular emphasis is given to new ways of analyzing data, such as studying barrier distributions; new approaches to channel…

It is commonly believed that it is unfavourable for adsorbed H atoms on carbonaceous surfaces to form H$_2$ without the help of incident H atoms. Using ring-polymer instanton theory to describe multidimensional tunnelling effects, combined…

Polarization effects are included exactly in a model for a quantum dot in close proximity to a planar interface. Efficient incorporation of this potential into the Schr\"{o}dinger equation is utilized to map out the influence of the image…

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…

We present a theory of tunneling and resonant transitions in one-dimensional molecular systems which is based on Green's function theory of electron sub-barrier scattering off the structural units (or functional groups) of a molecular…

Peierls-type instabilities in quarter-filled ($\bar{n}=1/2$) and half-filled ($\bar{n}=1$) quantum double-well hydrogen-bonded chain are investigated analytically in the framework of two-stage orientational-tunnelling model with additional…