Quantum and classical dynamics of reactive scattering of H 2 from metal surfaces
We review the state-of-the art in dynamics calculations on the reactive scattering of H2 from
metal surfaces, which is an important model system of an elementary reaction that is …
metal surfaces, which is an important model system of an elementary reaction that is …
[HTML][HTML] Non-adiabatic effects in elementary reaction processes at metal surfaces
Great success has been achieved in the modeling of gas-surface elementary processes by
the use of the Born-Oppenheimer approximation. However, in metal surfaces low energy …
the use of the Born-Oppenheimer approximation. However, in metal surfaces low energy …
Reactive and Nonreactive Scattering of H2 from a Metal Surface Is Electronically Adiabatic
The Born-Oppenheimer approximation of uncoupled electronic and nuclear motion is a
standard tool of the computational chemist. However, its validity for molecule–metal surface …
standard tool of the computational chemist. However, its validity for molecule–metal surface …
Quantum scattering of fast atoms and molecules on surfaces
We present evidence for the diffraction of light keV atoms and molecules grazingly scattered
on LiF (001) and NaCl (001) surfaces. At such energies, the de Broglie wavelength is 2 …
on LiF (001) and NaCl (001) surfaces. At such energies, the de Broglie wavelength is 2 …
Six-dimensional dynamics study of reactive and non reactive scattering of H 2 from Cu (111) using a chemically accurate potential energy surface
We have studied the interaction of H2 on Cu (111) using quasi-classical and quantum
dynamics, and a chemically accurate six-dimensional potential energy surface (PES). The …
dynamics, and a chemically accurate six-dimensional potential energy surface (PES). The …
Surface electron density models for accurate ab initio molecular dynamics with electronic friction
Ab initio molecular dynamics with electronic friction (AIMDEF) is a valuable methodology to
study the interaction of atomic particles with metal surfaces. This method, in which the effect …
study the interaction of atomic particles with metal surfaces. This method, in which the effect …
Thermal Lattice Expansion Effect on Reactive Scattering of H2 from Cu(111) at Ts = 925 K
Surface phonons and surface temperature may have important effects on reactions of
molecules at surfaces, and at present much remains unknown about these effects. A …
molecules at surfaces, and at present much remains unknown about these effects. A …
Combined experimental and theoretical study of fast atom diffraction on the reconstructed GaAs(001) surface
A grazing incidence fast atom diffraction (GIFAD or FAD) setup, installed on a molecular
beam epitaxy chamber, has been used to characterize the β 2 (2× 4) reconstruction of a …
beam epitaxy chamber, has been used to characterize the β 2 (2× 4) reconstruction of a …
Selective adsorption resonances: Quantum and stochastic approaches
In this review we cover recent advances in the theory of the selective adsorption
phenomenon that appears in light atom/molecule scattering off solid surfaces. Due to the …
phenomenon that appears in light atom/molecule scattering off solid surfaces. Due to the …
Dynamics on Six-Dimensional Potential Energy Surfaces for H2/Cu(111): Corrugation Reducing Procedure versus Modified Shepard Interpolation Method and PW91 …
We have constructed first principle based six-dimensional (6D) potential energy surfaces
(PESs) describing the interaction of H2 with Cu (111) obtained by interpolation of a set of …
(PESs) describing the interaction of H2 with Cu (111) obtained by interpolation of a set of …