O2 formation in cold environments

文献信息

发布日期 2019-02-26
DOI 10.1039/C8CP07474G
影响因子 3.676
作者

Marco Pezzella, Markus Meuwly


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摘要

The diffusional dynamics of atomic oxygen in and on amorphous solid water (ASW) to form molecular oxygen is characterized. Reactive molecular dynamics simulations to study bond breaking and bond formation show that vibrational relaxation of the highly excited diatomic occurs on the 10 ns to 100 ns time scale. The relaxation process is highly nonexponential and can be characterized by a stretched exponential decay reminiscent of the dynamics of glasses. The stretched exponents range from β = 0.15 for relaxation on the surface to β = 0.21 for the dynamics in bulk. It is also found that coupling of the O2 relaxation to the internal water modes occurs which speeds up the vibrational relaxation by a factor of 4. Extrapolation of the stretched exponential decay to 1 μs yields a final vibrational quantum number v = 2 for O2(X3Σ−g), consistent with experimental results from photolysis of SO2 on ASW at 193 nm which find v ≤ 3. Desorption energies of water from the surface range from 1.5 to 2.0 kcal mol−1 compared with 1.8 kcal mol−1 found from experiment, depending on whether the water molecules are flexible or not.

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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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