Dynamics of the insertion reaction C(1D) + H2: A comparison of crossed molecular beam experiments with quasiclassical trajectory and quantum mechanical scattering calculations

Literature Information

Publication Date 2004-07-21
DOI 10.1039/B409327E
Impact Factor 3.676
Authors

Nadia Balucani, Giovanni Capozza, Laura Cartechini, Astrid Bergeat, Rolf Bobbenkamp, Piergiorgio Casavecchia, F. Javier Aoiz, Luis Bañares, Pascal Honvault, Béatrice Bussery-Honvault, Jean-Michel Launay


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Abstract

In this paper we report a combined experimental and theoretical study on the dynamics of the prototype insertion reaction C(1D) + H2. Product angular and velocity distributions have been obtained in crossed beam experiments at two collision energies of 7.8 and 16.0 kJ mol−1. Quasiclassical trajectory (QCT) and quantum mechanical (QM) scattering calculations have been carried out on a recent accurate ab initio potential energy surface at the energies of the experiments. The molecular beam results have been simulated using the theoretical calculations. Reasonably good agreement between experiment and theory is found.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
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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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