O2 formation in cold environments
文献信息
Marco Pezzella, Markus Meuwly
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.
相关文献
Design of robust 2,2′-bipyridine ligand linkers for the stable immobilization of molecular catalysts on silicon(111) surfaces
James D. Blakemore, Bruce S. Brunschwig, Harry B. Gray, Petter Persson
DOI: 10.1039/D1CP00545F
A theoretical study on novel neutral noble gas compound F4XeOsF4
Rui Zhao, Li Sheng
DOI: 10.1039/D0CP06450E
Challenges for density functional theory: calculation of CO adsorption on electrocatalytically relevant metals
Elliot Rossomme
DOI: 10.1039/D0CP03821K
Dynamical theory for the battery's electromotive force
Robert Alicki, David Gelbwaser-Klimovsky, Elizabeth von Hauff
DOI: 10.1039/D1CP00196E
Temperature dependencies of the degradation of NO, NO2 and HONO on a photocatalytic dispersion paint
Daniela Pill, Peter Wiesen, Jörg Kleffmann
DOI: 10.1039/D1CP01157J
Nonlinear light absorption in many-electron systems excited by an instantaneous electric field: a non-perturbative approach
Stefano Pittalis, Alice Ruini, Carlo Andrea Rozzi
DOI: 10.1039/D0CP04958A
Through space JFH spin–spin coupling constant transmission pathways in 2-(trifluoromethyl)thiophenol: formation of unusual stabilizing bifurcated CF⋯HS and CF⋯SH interactions
Vinícius C. Port, Lucas A. Zeoly, Fernando Coelho, Rodrigo A. Cormanich
DOI: 10.1039/D0CP05887D
Hidden polymorphism of FAPbI3 discovered by Raman spectroscopy
Josefa Ibaceta-Jaña, Ruslan Muydinov, Pamela Rosado, Sri Hari Bharath Vinoth Kumar, Rene Gunder, Axel Hoffmann, Bernd Szyszka, Markus R. Wagner
DOI: 10.1039/D1CP00102G
Termination dependence and electric field modification of band alignment in a CNT/CH3NH3PbI3 heterojunction
Chao Zhang, Kunpeng Gao, Yuanfangzhou Wang, Chen Qing, Dapeng Yu
DOI: 10.1039/D1CP00914A
Structure factor lineshape model gives approximate nanoscale size of polar aggregates in the ionic liquid N-methyl-N-propylpyrrolidinium bis(trifluoromethylsulfonyl)imide
Ralph A. Wheeler, Emily E. Dalbey
DOI: 10.1039/D0CP04907G
您可能还喜欢
4-[[6-(3-苯基苯基)-7H-嘌呤-2-基]氨基]苯磺酰胺(CAS号:2079895-42-2)适用哪些法规指南?
该化合物需遵循REACH法规以确保其安全使用和管理。同时,根据其潜在的生物降解性和毒性,也需要符合GHS分类中的相应要求。此外,若用于医药或食品相关领域,则还需...
反式-度骨化醇(CAS号:74007-20-8)的物理化学性质是什么?
反式-度骨化醇是一种脂溶性维生素D3的衍生物,呈无色或白色结晶性粉末,不溶于水,溶于乙醇、丙酮、氯仿等有机溶剂。其分子式为C28H44O,分子量为404.65。...
莲花掌苷(CAS号:59282-56-3)的市场或研究趋势如何?
莲花掌苷作为一种天然产物,近年来在抗炎、抗癌等生物活性研究方面显示出一定的潜力,因此市场需求逐渐增长。市场动态方面,随着天然产物开发的深入,预计该化合物的研究会...
2-溴-6-(吡咯烷-1-基)吡啶-4-硼酸频那醇酯(CAS号:1150271-64-9)应用于哪些行业?
2-溴-6-(吡咯烷-1-基)吡啶-4-硼酸频那醇酯在医药领域有着广泛的应用,它可以用作药物合成中的中间体。此外,它还可以用于有机合成,特别是在构建复杂杂环化合...
什么是methyl 2-(4-bromophenyl)-3-methylbutanoate(CAS号:1061284-70-5)?
methyl 2-(4-溴苯基)-3-甲基丁酸甲酯是一种化学物质,分子式为C12H13BrO2。它是一种有机化合物,具有一定的挥发性和易燃性。
CJC1-295(CAS号:863288-34-0)的物理化学性质是什么?
CJC1-295是一种具有复杂肽链结构的化合物,其分子量约为1875 Da。该化合物在水中具有一定的溶解性,但在有机溶剂中的溶解性不佳。它是一种反应活性化合物,...
三正丁基锍碘(CAS号:18146-62-8)的市场或研究趋势如何?
三正丁基锍碘作为一种重要的有机硫化合物,主要用于有机合成中作为亲电试剂。近年来,由于其在合成中的广泛应用,市场对其需求持续增长。此外,随着绿色化学的发展,对其替...
雌二醇-[13C3]同位素内标(CAS号:1261254-48-1)通常如何合成?
雌二醇-[13C3]同位素内标通常通过在雌二醇分子中引入[13C3]同位素来合成。常见的方法是通过化学标记反应,如与[13C3]标记的甲基溴化物进行亲核取代反应...
N1-(2-吡啶甲基)-N2-(2-甲基-1-萘基)草酰胺(CAS号:2611225-93-3)的物理化学性质是什么?
N1-(2-吡啶甲基)-N2-(2-甲基-1-萘基)草酰胺为固体化合物,具有良好的结晶形态,分子量为340.34 g/mol。该化合物在水中的溶解度较低,但在有...
如何处理含有十五碳烯酸甲酯(顺-10)(C15:1)标准品(CAS号:90176-52-6)的废料?
含有十五碳烯酸甲酯(顺-10)(C15:1)标准品的废料应首先进行适当收集和储存,避免与其他化学品混合。然后,可采用焚烧或交由专业废物处理公司进行处理。处理过程...
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.










![tert-Butyl 6-chloro-4-oxospiro[chroman-2,4'-piperidine]-1'-carboxylate structure tert-Butyl 6-chloro-4-oxospiro[chroman-2,4'-piperidine]-1'-carboxylate structure](https://cnstatic.chemtradehub.com/structs/101/1011482-37-3-88a5.webp)


![[5-fluoro-2-(morpholine-4-carbonyl)phenyl]boronic acid structure [5-fluoro-2-(morpholine-4-carbonyl)phenyl]boronic acid structure](https://cnstatic.chemtradehub.com/structs/121/1217501-26-2-505c.webp)
