New insights on reaction dynamics from formaldehyde photodissociation
文献信息
Joel M Bowman, Xiubin Zhang
We review the photodissociation dynamics of formaldehyde with an emphasis on recent calculations that make use of a global ab initio-based potential energy surface for the S0 state. These calculations together with recent experiments reveal striking departures from conventional transition state theory for the formation of the molecular products H2 + CO. The evidence for this departure is reviewed in detail by examining properties of the new potential surface and results of quasiclassical trajectory dynamics calculations using this surface. We also review very recent work on the dynamics governing the formation of radical products, H + HCO. These products can be formed on the T1 surface as well as the S0 one, and we present some results contrasting the dynamics on these two surfaces. This work makes use of a new semi-global ab initio-based T1 potential energy surface.
期刊推荐

Journal of Chemical Sciences

Bioorganic & Medicinal Chemistry

Biocatalysis and Biotransformation

Heteroatom Chemistry

Herald of the Russian Academy of Sciences

Critical Reviews in Solid State and Materials Sciences

Electroanalysis

Acta Metallurgica Sinica-English Letters

Journal of Asian Natural Products Research

Bioorganic & Medicinal Chemistry Letters
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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.




