Reaction-volume approach to N-particle reactions: new optimization scheme for defining the reaction volume
文献信息
We present a new numerical scheme for determining the reaction volume reference vectors, frequencies, coupling elements and other quantities necessary for a dynamical treatment of polyatomic three center reactions. As an example the H2+CN→HCN+H reaction is considered.
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Herald of the Russian Academy of Sciences

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Bioorganic & Medicinal Chemistry

Critical Reviews in Solid State and Materials Sciences

Journal of the Indian Institute of Science

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Medicinal Chemistry Research

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Chinese Journal of Chemistry

Heteroatom Chemistry
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来源期刊
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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