State specific dynamics of the H−+H2→H2+H− reaction: Energy resolved total reaction probabilities by the time-dependent wave packet method

文献信息

发布日期 2000-01-07
DOI 10.1039/A907521F
影响因子 3.676
作者

Susanta Mahapatra


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摘要

Reagent ro-vibrational state-selected and energy resolved total reaction probabilities of the title reaction are calculated on the diatomics-in-molecules potential energy surface of Belyaev et al. (Chem. Phys., 1997, 220, 43). A three dimensional time-dependent wave packet (WP) method for the total angular momentum J=0 is employed for the purpose. The reaction probabilities are obtained by the time–energy mapping of the reactive flux of the WP across a dividing surface in the asymptotic product channel. While the initial vibrational excitation of reagent H2 is shown, in general, to decrease the reaction probability at low and moderate energies, the initial rotational excitation does not lead to any such general trend. Existence of resonances is indicated in the reaction with ro-vibrationally hot H2 molecules. The energetic threshold and other dynamical features of the reaction are in accord with the experimental findings.

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来源期刊

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
自引率: 10.3%
年发文量: 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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