Reaction and dissociation mechanism control: the H2 + H2 system

文献情報

出版日 2002-08-30

DOI 10.1039/B205377B

インパクトファクター 3.676

著者

Ernesto Garcia, Antonio Laganà

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要旨

Extensive quasiclassical calculations have been performed in order to obtain a priori estimates of the reaction and dissociation rate coefficients of the H2 + H2 system and its isotopic variants. To understand the nature of the dissociation process and the mechanisms controlling it we have also calculated its state specific cross sections and probabilities in full and reduced dimension. A graphical inspection of the trajectories leading to dissociation has evidenced a gradual evolution of the dissociation mechanism from recoil to insertion.

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.

Reaction and dissociation mechanism control: the H2 + H2 system

文献情報

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