相关论文: Effect of quantum nuclear motion on hydrogen bondi…
The interaction between electronic and vibrational degrees of freedom is an important mechanism in nonequilibrium charge transport through molecular nanojunctions. While adiabatic polaron-type coupling has been studied in great detail, new…
The proton dynamics of a 2D water monolayer confined inside a graphene slit pore is studied in Cartesian and molecular frames of reference using molecular dynamics simulations. The vibrational density of states of the proton was calculated…
We show that two-particle interferences can be used to probe the nuclear motion in a doubly-excited hydrogen molecule. The dissociation of molecular hydrogen by electron impact involves several decay channels, associated to different…
Supercooled water exhibits remarkably slow dynamics similar to the behavior observed for various glass-forming liquids. The local order of tetrahedral structures due to hydrogen-bonds (H-bonds) increases with decreasing temperature. Thus,…
We present a detailed study of the nuclear quantum effects in H/D sticking to graphene, comparing classical, quantum and mixed quantum/classical simulations to results of scattering experiments. Agreement with experimentally derived…
A shell-model study of proton-neutron pairing in $2p1f$ shell nuclei using a parametrized hamiltonian that includes deformation and spin-orbit effects as well as isoscalar and isovector pairing is reported. By working in a shell-model…
Quantum electrodynamic effects have been systematically tested in the progression of rotational quantum states in the $X ^{1}\Sigma_{g}^{+}, v=0$ vibronic ground state of molecular hydrogen. High-precision Doppler-free spectroscopy of the…
We present a detailed investigation of the electronic structure and bonding characteristics of hydrogen-based molecular systems (\ch{H2+}, \ch{H2}, \ch{H2-}) using the Exact Diagonalization Ab Initio (EDABI) approach within the framework of…
A finite-dimensional chemistry model with two two-level artificial atoms on quantum dots positioned in optical cavities, called the association-dissociation model of neutral hydrogen molecule, is described. The initial circumstances that…
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…
Effects of the bond dilution on the critical temperatures, phase diagrams and the magnetization behaviors of the isotropic and anisotropic quantum Heisenberg model have been investigated in detail. For the isotropic case, bond percolation…
This review is focused on various properties of quantum phase transitions (QPTs) in the Interacting Boson Model (IBM) of nuclear structure. The model in its infinite-size limit exhibits shape-phase transitions between spherical, deformed…
An exactly separable version of the Bohr Hamiltonian which combines the $\gamma$-stable and $\gamma$-rigid axial vibration-rotation is used to describe the collective properties of few neutron rich transitional nuclei. The coupling between…
To understand the mechanism of Mott transitions in case of no magnetic influence, superfluid-insulator (Mott) transitions in the S=0 Bose Hubbard model at unit filling are studied on the square and triangular lattices, using a variational…
We present a quantized hydrodynamic theory and its applications of one-dimensional hard-core bosons in a harmonic trap. Quantizing the Hamiltonian of a trapped hard-core bosons and diagonalize it in terms of the phase and density…
Electronically excited atoms or molecules in an environment are often subject to interatomic/intermolecular Coulombic decay (ICD) and/or electron transfer mediated decay (ETMD) mechanisms. A few of the numerous variables that can impact…
We discuss how to construct a tight binding model Hamiltonan for the simplest possible solid, composed of hydrogen-like atoms. A single orbital per atom is not sufficient because the on-site electron-electron repulsion mixes in higher…
The dynamical influence of $\Lambda$ hyperons on the excited-state properties of closed-shell multi-$\Lambda$ Ca, Ni, Sn and Pb hypernuclei is investigated using the self-consistent Hartree-Fock + Random Phase Approximation in coordinate…
We investigate quantum transport characteristics of a ladder model, which effectively mimics the topology of a double-stranded DNA molecule. We consider the interaction of tunneling charges with a selected internal vibrational degree of…
The interaction of hydrogen with many transition metal surfaces is characterized by a coexistence of activated with non-activated paths to adsorption with a broad distribution of barrier heights. By performing six-dimensional quantum…