Related papers: Ten-dimensional wave packet simulations of methane…
A nonrelativistic quantum mechanical particle moving freely on a curved surface feels the effect of the nontrivial geometry of the surface through the kinetic part of the Hamiltonian, which is proportional to the Laplace-Beltrami operator,…
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…
For the first time, an experimental determination of the single-particle mean kinetic energies for 3He along the T=2.00 K isotherm in the dense liquid and in the solid hcp and bcc phases is reported. Deep Inelastic Neutron Scattering…
Two-dimensional capacitively coupled radio frequency discharge in methane is simulated by PIC-MCC method. The results were obtained in pressure range 50-300 mTorr and voltage range 40-180 V for discharge frequency 13.56 MHz. The electron…
The advances in cold atom experiments have allowed construction of confining traps in the form of curved surfaces. This opens up the possibility of studying quantum gases in curved manifolds. On closed surfaces, many fundamental processes…
This study deals with the understanding of hydrogen atom scattering from graphene, a process critical for exploring C-H bond formation and energy transfer during the atom surface collision. In our previous work (J.Chem.Phys \textbf{159},…
We have performed quantum molecular-dynamics simulations for methane under shock compressions up to 80 GPa. We obtain good agreement with available experimental data for the principal Hugoniot, derived from the equation of state. A…
The stretching and bending vibrations of methane are studied in a local anharmonic model of molecular vibrations. The use of symmetry-adapted operators reduces the eigenvalue problem to block diagonal form. For the 44 observed energies we…
The S-wave model of electron-hydrogen scattering is evaluated using the convergent close-coupling method with an emphasis on scattering from excited states including an initial state from the target continuum. Convergence is found for…
We study the lifetime of the excited state of an atom or molecule near a plane surface with a given random surface roughness. In particular, we discuss the impact of the scattering of surface modes within the rough surface. Our study is…
New interlayer intermolecular potential model was proposed and it represented ``ABAB'' staking of graphite. Hydrogen atom sputtering on graphite surface was investigated using molecular dynamics simulation. In the initial short time period,…
Understanding the relaxation pathways of photoexcited molecules is essential to gain atomistic level insight into photochemistry. Herein, we perform a time-resolved study of ultrafast molecular symmetry breaking via geometric relaxation…
Atomic and molecular scattering at semiconductor interfaces plays a central role in surface chemistry and catalysis, yet predictive simulations remain challenging due to strong nonadiabatic effects causing the breakdown of the…
Using density functional theory molecular dynamics simulations, we predict shock Hugoniot curves of precompressed methane up to 75000 K for initial densities ranging from 0.35 to 0.70 g/cc. At 4000 K, we observe the transformation into a…
The sensitivity of nucleon-nucleus elastic scattering to the off-shell behavior of realistic nucleon-nucleon interactions is investigated when on-shell equivalent nucleon-nucleon potentials are used. The study is based on applications of…
A calculation of the inelastic scattering rate of Xe atoms on Cu(111) is presented. We focus in the regimes of low and intermediate velocities, where the energy loss is mainly associated to the excitation electron-hole pairs in the…
Studying high-energy collisions of composite particles, such as hadrons and nuclei, is an outstanding goal for quantum simulators. However, preparation of hadronic wave packets has posed a significant challenge, due to the complexity of…
The vibrational relaxation of NO molecules scattering from an Au(111) surface has served as the focus of efforts to understand nonadiabatic energy transfer at metal-molecule interfaces. Experimental measurements and previous theoretical…
In current scientific and technological scenario, studies of transmittance of surface waves across structured interfaces have gained some wind amidst applications to metasurfaces, electronic edge-waves, crystal grain boundaries, etc. The…
By an idealized quantum mechanical model, we formally describe the dispersion of nonretarded electromagnetic waves that express charge density oscillations near a fixed plane in three spatial dimensions (3D) at zero temperature. Our goal is…