Exploring the applicability of classical mechanics in H2 scattering and reaction at metal surfaces

Literature Information

Publication Date 2000-01-07
DOI 10.1039/A908386C
Impact Factor 3.676
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Abstract

The ability of classical mechanics to provide acceptable dissociation probabilities and reflectivities for the reaction of H2 at a single surface site is examined. We find that the initial vibrational state dependence of the dissociation probability at high incident energies is well-reproduced, allowing us to develop an explanation of the results using classical trajectories. The precise details of the motion in the PES elbow are found to be crucial. Extending our analysis to reflectivities, we find reasonable agreement between classical and quantum vibrational state-resolved results, permitting again an analysis in terms of the classical trajectories.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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