Ab initio molecular dynamics simulation on reaction

Yamamoto, Junichi

doi:10.1016/j.theochem.2010.07.008

Cited by 3 publications

(1 citation statement)

References 22 publications

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“…18 They showed that the lowestlying excited state presents topological features which favor the production of HCO + . Ab-initio molecular dynamics simulation of the C + + H 2 O reaction by Yamamoto 19 have reiterated many of the findings of Flores, Ishikawa and their co-workers.…”

Section: Introductionmentioning

confidence: 69%

Irradiation of Water Ice by C⁺ Ions in the Cosmic Environment

Millar

Kohanoff

2014

J. Phys. Chem. A

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We present a first-principles MD (FPMD) study of the interaction of low-energy, positively charged carbon (C(+)) projectiles with amorphous solid water clusters at 30 K. Reactions involving the carbon ion at an initial energy of 11 and 1.7 eV with a 30-molecule cluster have been investigated. Simulations indicate that the neutral isoformyl radical, COH(•), and carbon monoxide, CO, are the dominant products of these reactions. All of these reactions are accompanied by the transfer of a proton from the reacting water molecule to the ice, where it forms a hydronium ion. We find that COH(•) is formed either via a direct, “knock-out”, mechanism following the impact of the C(+) projectile upon a water molecule or by creation of a COH2(+) intermediate. The direct mechanism is more prominent at higher energies. CO is generally produced following the dissociation of COH(•). More frequent production of the formyl radical, HCO(•), is observed here than in gas-phase calculations. A less commonly occurring product is the dihydroxymethyl, CH(OH)2(•), radical. Although a minor result, its existence gives an indication of the increasing chemical complexity that is possible in such heterogeneous environments.

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Section: Introductionmentioning

confidence: 69%

Irradiation of Water Ice by C⁺ Ions in the Cosmic Environment

Millar

Kohanoff

2014

J. Phys. Chem. A

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Ab initio molecular dynamics simulation on SiN+CH and SiC+NH reactions

Yamamoto

Okabe

2011

Computational and Theoretical Chemistry

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Isomer-specific kinetics of the C ⁺ + H ₂ O reaction at the temperature of interstellar clouds

Yang

Chen

et al. 2021

Sci. Adv.

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The reaction C+ + H2O → HCO+/HOC+ + H is one of the most important astrophysical sources of HOC+ ions, considered a marker for interstellar molecular clouds exposed to intense ultraviolet or x-ray radiation. Despite much study, there is no consensus on rate constants for formation of the formyl ion isomers in this reaction. This is largely due to difficulties in laboratory study of ion-molecule reactions under relevant conditions. Here, we use a novel experimental platform combining a cryogenic buffer-gas beam with an integrated, laser-cooled ion trap and high-resolution time-of-flight mass spectrometer to probe this reaction at the temperature of cold interstellar clouds. We report a reaction rate constant of k = 7.7(6) × 10−9 cm3 s−1 and a branching ratio of formation η = HOC+/HCO+ = 2.1(4). Theoretical calculations suggest that this branching ratio is due to the predominant formation of HOC+ followed by isomerization of products with internal energy over the isomerization barrier.

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Ab initio molecular dynamics simulation on reaction

Cited by 3 publications

References 22 publications

Irradiation of Water Ice by C⁺ Ions in the Cosmic Environment

Irradiation of Water Ice by C⁺ Ions in the Cosmic Environment

Ab initio molecular dynamics simulation on SiN+CH and SiC+NH reactions

Isomer-specific kinetics of the C ⁺ + H ₂ O reaction at the temperature of interstellar clouds

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Ab initio molecular dynamics simulation on reaction

Cited by 3 publications

References 22 publications

Irradiation of Water Ice by C+ Ions in the Cosmic Environment

Irradiation of Water Ice by C+ Ions in the Cosmic Environment

Ab initio molecular dynamics simulation on SiN+CH and SiC+NH reactions

Isomer-specific kinetics of the C + + H 2 O reaction at the temperature of interstellar clouds

Contact Info

Product

Resources

About

Irradiation of Water Ice by C⁺ Ions in the Cosmic Environment

Irradiation of Water Ice by C⁺ Ions in the Cosmic Environment

Isomer-specific kinetics of the C ⁺ + H ₂ O reaction at the temperature of interstellar clouds