Related papers: Model for vibrationally enhanced tunneling of prot…
A solution of the two-dimensional Schr\"odinger equation with Pauli-Fierz Hamiltonian and trigonometric double-well potential is obtained within the framework of the first-order of adiabatic approximation. The case of vibrational strong…
A theoretical description of IR spectroscopy data for a hydrogen bond (HB) is constructed on the base of trigonometric double-well potential for which an exact analytic solution of the one-dimensional Schr\"odinger equation (SE) is…
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…
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…
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…
Hydrogen bonds play a pivotal role in chemistry, biology, and condensed-matter physics, where quantum tunnelling can strongly influence structure and dynamics. Isotope substitution (H $\rightarrow$ D) provides a sensitive probe of such…
We present a comprehensive analysis of all currently available high-accuracy frequency measurements of rotational and rovibrational transitions in the hydrogen molecular ion HD$^+$. Our analysis utilises the theoretically calculated…
The problem of proton-antiproton motion in the ${\rm H}$--${\rm \bar{H}}$ system is investigated by means of the variational method. We introduce a modified nuclear interaction through mass-scaling of the Born-Oppenheimer potential. This…
An effective Hamiltonian is considered for hydrogen bonding between two molecules due to the quantum mechanical interaction between the orbitals of the H-atom and the donor and acceptor atoms in the molecules. The Hamiltonian acts on two…
By employing an analytically solvable model including the Duschinsky rotation effect, we investigated the applicability of the commonly used Born-Oppenheimer (BO) approximation for separating the proton and proton donor-acceptor motions in…
Continuing previous work, we have measured the projectile scattering-angle dependency for transfer excitation of fast protons (300-1200 keV/u) colliding with helium (p+He $\rightarrow$ H + He$^{+ *}$). Our high-resolution fully differential…
We consider how the infrared intensity of an O-H stretch in a hydrogen bonded complex varies as the strength of the H-bond varies from weak to strong. We obtain trends for the fundamental and overtone transitions as a function of…
The standard solution of the Schroedinger equation for the hydrogen atom is analyzed. Comparing with the recently established internal properties of electrons it is found, that these solutions cannot be seen as physically valid states of…
The quantum dynamics of Excited State Intramolecular Proton Transfer (ESIPT) is studied using a non-Markovian open quantum system perspective. Models of 2-(2-hydroxyphenyl) benzothiazole (HBT) and 10-hydroxybenzo[h]quinoline (HBQ) are…
The contribution of virtual excitations to the energy levels of electronic and muonic hydrogen is investigated combining a model-independent approach for the main part with quark model predictions for the remaining corrections. Precise…
We study the dynamical behaviour of the proton transfer in the hydrogen bonds in the base-pairs of the double helices of the DNA type. Under the assumption that the elastic and the tunnelling degrees of freedom may be coupled, we derive a…
The quantum motions of hydrogen (H) atoms play an important role in the dynamical properties and functionalities of condensed phase materials as well as biological systems. In this work, based on the transfer matrix method and…
The intraband electromagnetic transitions in the framework of collective Hamiltonian for chiral and wobbling modes are calculated. By going beyond the mean field approximation on the orientations of rotational axis, the collective…
A first-principles coupled electron-nuclear dynamics simulation based on real-time, time-dependent density functional theory and Ehrenfest dynamics quantitatively repro-duces bimodal translational energy loss and angular distributions…
We address the double hydrogen transfer (DHT) dynamics of the porphycene molecule: A complex paradigmatic system where the making and breaking of H-bonds in a highly anharmonic potential energy surface requires a quantum mechanical…