Rotational quantum dynamics in a non-activated adsorption system

Literature Information

Publication Date 2002-07-25
DOI 10.1039/B203310K
Impact Factor 3.676
Authors

Arezoo Dianat, Axel Groß


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Abstract

The effect of the rotational dynamics on the dissociation of hydrogen on Pd(100) has been studied by three- and five-dimensional quantum dynamical coupled-channel calculations. We have used a model potential energy surface with features derived from ab initio calculations. In particular, we have focused on the effect of the change of the hydrogen bond length upon adsorption and desorption which leads to a non-monotonic behaviour both in the sticking probability as well as in the rotational alignment in desorption as a function of the rotational quantum number, thus explaining recent experimental results. In addition, we have analysed the effect of the surface corrugation and the influence of the isotope on the rotational alignment in desorption.

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

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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