A quasiclassical trajectory and quantum mechanical study of the O(1D) + D2 reaction dynamics. Comparison with high resolution molecular beam experiments

文献情報

出版日 2002-08-02

DOI 10.1039/B203755F

インパクトファクター 3.676

著者

V. J. Herrero, B. Martínez-Haya

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要旨

A theoretical study of the dynamics of the O(1D) + D2 reaction has been performed at the collision energies (Ec = 86.7 meV and 138.8 meV) of a recent high resolution molecular beam experiment using the D-atom Rydberg “tagging” technique (X. Liu et al., Phys. Rev. Lett., 2001, 86, 408). The theoretical calculations have been carried out on the ab initio 11A′, 11A″ and 21A′ potential energy surfaces (PES) by Dobbyn and Knowles. The quasiclassical trajectory (QCT) method was used for the investigation on the ground electronic PES (11A′). Non-adiabatic transitions between this PES and the excited 21A′ were considered by using a trajectory surface hopping methodology. An accurate quantum mechanical (QM) approach was used for the reaction on the excited 11A′ PES. The theoretical results are globally in good agreement with the measurements and indicate that, although the excited 11A″ surface does contribute to the reaction at the higher collision energy, a large part of the observed increase in backward reactive scattering is due to the reaction over the ground state 11A′ PES.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 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.

A quasiclassical trajectory and quantum mechanical study of the O(1D) + D2 reaction dynamics. Comparison with high resolution molecular beam experiments

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Physical Chemistry Chemical Physics

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