相关论文: Gross and Scheffler Reply
We report the first six-dimensional quantum dynamical calculations of dissociative adsorption and associative desorption. Using a potential energy surface obtained by density functional theory calculations, we show that the initial decrease…
Six-dimensional quantum dynamical calculations of the scattering of H_2 from a Pd(100) surface using a potential energy surface derived from density-functional theory calculations are presented. Due to the corrugation and anisotropy of the…
We report six-dimensional quantum dynamical calculations of dissociative adsorption and associative desorption of the system H_2/Pd(100) using an ab-initio potential energy surface. We focus on rotational effects in the steering mechanism,…
The influence of molecular vibrations on dissociative adsorption is studied by six-dimensional quantum dynamical calculations. For the system H_2 at Pd(100), which possesses non-activated pathways, it is shown that large vibrational effects…
The experimental characterization of scattering resonances in low energy collisions has proven to be a stringent test for quantum chemistry calculations. Previous measurements on the NO-H$_2$ system at energies down to $10$ cm$^{-1}$…
When hydrogen molecules collide with a surface, they can either scatter away from the surface or stick to the surface through a dissociation reaction which leaves two H atoms adsorbed on the surface. The relative probabilities of these two…
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…
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…
The measurement problem of quantum mechanics concerns the question under which circumstances coherent wave evolution becomes disrupted to produce eigenstates of observables, instead of evolving superpositions of eigenstates. The problem…
In this study, potential scatterings are formulated in experimental setups with Gaussian wave packets in accordance with a probability principle and associativity of products. A breaking of an associativity is observed in scalar products…
The dissociative adsorption of hydrogen on Pd(100) has been studied by ab initio quantum dynamics and ab initio molecular dynamics calculations. Treating all hydrogen degrees of freedom as dynamical coordinates implies a high dimensionality…
We report calculations of the dissociative adsorption of H_2 at Pd (100) covered with 1/4 monolayer of sulfur using quantum dynamics as well as molecular dynamics and taking all six degrees of freedom of the two H atoms fully into account.…
The effect of quasi-particle (QP) 'scattering' by the vortex lattice on the de-Haas van-Alphen oscillations in a pure type-II superconductor is investigated within mean field,asymptotic perturbation theory. Using a 2D electron gas model it…
Quantum mechanics is sensitive to the geometry of the underlying space. Here, we present a framework for quantum scattering of a non-relativistic particle confined to a two-dimensional space. When the motion manifold hosts localized…
A fundamental principle of quantum theory, clearly manifested in the two-slit experiment, is that for any alternatives that cannot be distinguished by measurement physical predictions are obtained by summation of their amplitudes. In…
The very large transverse momenta and large multiplicities available in present LHC experiments on pp collisions allow a much closer look at the corresponding distributions. Some time ago we discussed a possible physical meaning of apparent…
Exact solutions of two-particle relativistic equations of quantum field theory describing the scattering $s$-states and the bound $s$-states are found in the cases of delta-shell potential and superposition of delta-shell potentials. Some…
Scattering resonances play a central role in collision processes in physics and chemistry. They help building an intuitive understanding of the collision dynamics due to the spatial localization of the scattering wavefunctions. For…
We model the 2-probe conductance of a quantum point contact (QPC), in linear response. If the QPC is highly non-adiabatic or near to scatterers in the open reservoir regions, then the usual distinction between leads and reservoirs breaks…
We investigate the scattering of hydrogen isotopes at the W(110) surface using both classical and quantum dynamics approaches to elucidate the role of quantum effects in this system. To characterize the scattering process we focus on key…