Related papers: Effect of quantum nuclear motion on hydrogen bondi…
We review the physical phenomena that arise when quantum mechanical energy levels are modulated in time. The dynamics resulting from changes in the transition frequency is a problem studied since the early days of quantum mechanics. It has…
A combination of state-of-the-art theoretical methods has been used to obtain an atomic-level picture of classical and quantum ordering of protons in cold high-pressure solid hydro-gen. We focus mostly on phases II and III of hydrogen,…
The quantum mechanical motion of the atomic nuclei is considered over a single- or a multi-dimensional subspace of electronic states which is separated by a gap from the rest of the electronic spectrum over the relevant range of nuclear…
The dynamical description of correlated nuclear motion is based on a set of coupled equations of motion for the one-body density matrix $\rho (11';t)$ and the two-body correlation function $c_2(12,1'2';t)$, which is obtained from the…
We present a 2D lattice model of water to study the effects of ion hydration on the properties of water. We map the water molecules as lattice particles consisting of a single Oxygen at the center of a site and two Hydrogen atoms on each…
We analyze the classical phase space dynamics of a three degree of freedom Hamiltonian that models multiple bond breaking and forming reactions. The model Hamiltonian, inspired from studies on double proton transfer reactions, allows for…
Using first-principles molecular dynamics, we study the influence of nuclear quantum effects (NQEs) and nonlocal exchange--correlation density functionals (DFs) near molecular dissociation in liquid hydrogen. NQEs strongly influence…
The dependence of macroscopic detonation properties of a two-dimensional diatomic (AB) molecular system on the fundamental properties of the molecule were investigated. This includes examining the detonation velocity, reaction zone…
The Hong-Ou-Mandel (HOM) effect is analyzed for photons in a modified Mach-Zehnder setup with two particles experiencing different gravitational potentials, which are later recombined using a beam-splitter. It is found that the HOM effect…
The properties of the hydrogen bonds in ethylammonium nitrate are analyzed by using molecular dynamics simulations and infrared as well as nuclear magnetic resonance experiments. Ethylammonium nitrate features a flexible three-dimensional…
The pheomenological Generalized Coherent State Model Hamiltonian is amended with a many body term describing a set of nucleons moving in a shell model mean-field and interacting among themselves with paring, as well as with a particle-core…
High pressure behaviour of superhydrous phase B(HT) of Mg10Si3O14(OH)4 (Shy B) is investigated with the help of density functional theory based first principles calculations. In addition to the lattice parameters and equation of state, we…
The transport properties of junctions composed of a central region tunnel-coupled to external electrodes are frequently studied within the single-impurity Anderson model with Hubbard on-site interaction. In the present work, we supplement…
We investigate the effect of the dipole-dipole interaction on the quantum jump statistics of three atoms. This is done for three-level systems in a V configuration and in what may be called a D configuration. The transition rates between…
We propose an alternative to the usual time--independent Born--Oppenheimer approximation that is specifically designed to describe molecules with non--symmetrical hydrogen bonds. In our approach, the masses of the hydrogen nuclei are scaled…
The invariant mass of free particles is used to derive a bound-state equation for the hydrogen atom at rest. This equation has the well-known solutions for the single-particle states. Existence of two-particle bound states, for which the…
We derive an electron-vibration model Hamiltonian in a quantum chemical framework, and explore the extent to which such a Hamiltonian can capture key effects of nonadiabatic dynamics. The model Hamiltonian is a simple two-body operator, and…
Hydrogen bonding interactions between biological chromophores and their surrounding protein and solvent environment significantly affect the photochemical pathways of the chromophore and its biological function. A common first step in the…
The covalent-like characteristics of hydrogen bonds offer a new perspective on intermolecular interactions. Here, using density functional theory and post-Hartree-Fock methods, we reveal that there are two bonding molecular orbitals (MOs)…
Using first principle approaches, we investigate the effects of isotope substitution on the inelastic features in the hydrogen molecular junction. We observe thatlocal heating and inelastic current have significant isotope-substitution…