相关论文: Quantum Confinement in Hydrogen Bond
The effects of quantum confinement on the momentum distribution of electrons confined within a cylindrical potential well have been analyzed. The motivation is to understand specific features of the momentum distribution of electrons when…
Rates of conversions of molecular internal energy to and from kinetic energy by means of molecular collision allows to compute collisional line shapes and transport properties of gases. Knowledge of ro-vibrational quenching rates is…
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…
Hydrogen bonds are of paramount importance in the chemistry of clays, mediating the interaction between the clay surface and water, and for some materials between separate layers. It is well-established that the accuracy of a computational…
We investigate the structural and thermodynamic properties of high-pressure ice by incorporating quantum anharmonicity at a non-perturbative level. Quantum fluctuations reduce the critical pressure of the phase transition between phase VIII…
In this paper, we experimentally demonstrate an oscillating energy shift of quantum-confined exciton levels in a semiconductor quantum well after excitation into a superposition of two quantum confined exciton states of different parity.…
We calculate the ground--state energy and other physical properties of the hydrogen atom inside a spherical box with an impenetrable wall. We apply the variational method and perturbation theory and compare both approximate results. We show…
This paper presents the inversion symmetry breaking observed in ion-pair formation from molecular hydrogen on electron impact. We explain these observations using quantum interference of two dissociation paths coherently accessed by…
The quantum-mechanical mechanisms by which the enzymes catalyze the hydrogen transfer in biochemical reactions are considered. Up to date it was established both experimentally and theoretically that in many cases the proton tunnelling…
Conventional information processors freely convert information between different physical carriers to process, store, or transmit information. It seems plausible that quantum information will also be held by different physical carriers in…
Understanding the electronic properties of dopants near an interface is a critical challenge for nano-scale devices. We have determined the effect of dielectric mismatch and quantum confinement on the ionization energy of individual…
In this paper, we introduce and numerically simulate a quantum field theoretic phenomenon called the gauge ``slingshot" effect and study its production of gravitational waves. The effect occurs when a source, such as a magnetic monopole or…
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…
In this paper, we present a mathematical approach in estimating transition energy of type-I core-shell quantum dots (CSQDs) in strong and weak confinement of charge carriers within the core materials. We will do this by using effective-mass…
Energy dissipation in water is very fast and more efficient than in many other liquids. This behavior is commonly attributed to the intermolecular interactions associated with hydrogen bonding. Here, we investigate the dynamic energy flow…
We explore the quantum dynamics of heteronuclear atomic collisions in waveguides and demonstrate the existence of a novel mechanism for the resonant formation of polar molecules. The molecular formation probabilities can be tuned by…
We study the model of a molecular switch comprised of a molecule with a soft vibrational degree of freedom coupled to metallic leads. In the presence of strong electron-ion interaction, different charge states of the molecule correspond to…
A theoretical study on the rotational dynamics of H2 molecules trapped in the interstitial channels (ICs) of a carbon nanotube bundle is presented. The potential used in this study is modeled as a sum of atom-atom (C-H) van der Waals…
Mechanical displacements of a nanoelectromechanical system (NEMS) shift the electron trajectories and hence perturb phase coherent charge transport through the device. We show theoretically that in the presence of a magnetic feld such…
Ballistic quantum wires are exposed to longitudinal profiles of perpendicular magnetic fields composed of a spike (magnetic barrier) and a homogeneous part. An asymmetric magnetoconductance peak as a function of the homogeneous magnetic…