Dissociative photodetachment of H3O2−: a full-dimensional quantum dynamics study
文献情報
Hongwei Song, Yongfa Zhu
The transition state is a central concept of chemistry. Photoelectron–photofragment coincidence (PPC) spectroscopy has been proven as an attractive method to study the transition state dynamics. Within a state-of-the-art full-dimensional quantum mechanical model, the dissociative photodetachment dynamics of H3O2− is investigated on accurate anion and neutral potential energy surfaces. The calculated PPC spectrum of H3O2− agrees well with the experimental measurement. The dissociative product OH is exclusively populated on the ground vibrational state, implying the character of the spectator bond. In contrast, the product H2O is predominantly populated in the ground and fundamental states of the symmetric and antisymmetric stretching modes, which is caused by the strong coupling between the antisymmetric motion of the transferred H atom in the transient intermediate [H3O2]* and both stretching modes of the product H2O.
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Physical Chemistry Chemical Physics

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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