Direct ab initio dynamics study of the reaction of C2(A3Πu) with CH4

Huo, Rui-Ping; Huang, Xuri; Li, Jilai; Zhang, Xiang; Li, Na; Sun, Chia‐Chung

doi:10.1002/qua.23076

Cited by 10 publications

(3 citation statements)

References 38 publications

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“…Why the agreement between theoretical result and experimental result is good at around room temperature, but the discrepancy between them is large at higher temperatures? To our best knowledge, BMC‐CCSD or MPW1K method has already been successfully used to calculate the rate constants of hydrogen abstraction reaction in a large temperature range . In experiments, the overall rate constants of reaction O + CH 3 NHNH 2 are measured.…”

Section: Resultsmentioning

confidence: 99%

A dual‐level direct dynamics study on the hydrogen abstraction reaction of oxygen atom with methylhydrazine

Wang

Wen

et al. 2013

Int J of Quantum Chemistry

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The mechanism of the multichannel reaction CH3NHNH2 (SC1 and SC2) + O → products is investigated theoretically using ab initio and density functional theory, and dynamics properties are explored by a dual‐level direct dynamics method. The calculation of the potential energy surface is carried out at the BMC‐CCSD//MPW1K/6‐311G(d,p) level. Using canonical variational transition state theory with a small‐curvature tunneling correction, the rate constants of each channel are evaluated over a wide temperature range of 200–2000 K on the basis of obtained electronic structures and energy information. The total rate constants are calculated from the sum of the individual rate constants taking into account the Boltzmann distribution of two conformers. The reactivity of the H atom located in different groups is compared. © 2013 Wiley Periodicals, Inc.

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Section: Resultsmentioning

confidence: 99%

A dual‐level direct dynamics study on the hydrogen abstraction reaction of oxygen atom with methylhydrazine

Wang

Wen

et al. 2013

Int J of Quantum Chemistry

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“…MC‐QCISD/3, BMC‐CCSD, and BMC‐QCISD have been widely employed in the direct dynamics for the calculations the potential energy surfaces on the fly . MC‐UT/3 and MC‐QCISD/3 have been applied to calculate the heats of formation for coumarin and chromone, and show very good agreements with experiments .…”

Section: N6 Methodsmentioning

confidence: 97%

Multi‐coefficients correlation methods

Zhang

Kong

Liu

et al. 2020

WIREs Comput Mol Sci

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A composite quantum chemical method is an approximated computational protocol designed to obtain highly accurate energies for different types of interactions. In this review, we summarize the recent advance in the evolution, assessments, and applications of the multi-coefficients correlation methods (MCCMs) and doubly hybrid MCCMs, especially the recent Wuhan-Minnesota-Scaling method, for accurate calculations of Born-Oppenheimer energies of molecular systems. The review gives an overview of the methods along with their performance on the W4-17 database.

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“…The original algorithm [29] included 11 components of the mixture and 13 direct and reverse reactions. In the modernized algorithm, molecule C 2 and seven reactions are added to the consideration: [30][31][32][33]. To verify the developed algorithm, the temperatures of stagnation and mixture composition were calculated for the conditions of [22].…”

Section: Methods For Evaluation Of the Mixture Compositionmentioning

confidence: 99%

Effect of methane flow rate on gas-jet MPCVD diamond synthesis

Emel’yanov¹,

Pinaev²,

Plotnikov³

et al. 2022

J. Phys. D: Appl. Phys.

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The paper describes synthesis of diamonds by the method of gas-jet deposition with microwave activation of precursor gases. This method involves the use of supersonic jet for delivering the components activated in the discharge chamber to the substrate located in the deposition chamber. A series of experiments was carried out with different amounts of methane supplied at a hydrogen flow rate of 8000 sccm. The obtained samples of diamond coatings were studied by scanning electron microscopy and Raman spectroscopy. The temperature of the mixture and the intensities of H, CH, and C2 lines in the plasma of the discharge chamber were measured by optical emission spectroscopy. The values of pressure and temperature in the discharge chamber were used to estimate the composition of the mixture. Thus, the numerical dependences of the molar concentrations of CH3, CH, C2 and C2H2 on the initial concentration of methane have been obtained. These dependences are in qualitative agreement with the dependences of the intensities of H, CH, and С2 lines. The numerical-experimental study performed allows us to conclude that the optimal value of methane concentration in the supplied mixture for the gas-jet deposition method in the considered range of parameters is about 1%.

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Direct ab initio dynamics study of the reaction of C₂(A³Π_u) with CH₄

Cited by 10 publications

References 38 publications

A dual‐level direct dynamics study on the hydrogen abstraction reaction of oxygen atom with methylhydrazine

A dual‐level direct dynamics study on the hydrogen abstraction reaction of oxygen atom with methylhydrazine

Multi‐coefficients correlation methods

Effect of methane flow rate on gas-jet MPCVD diamond synthesis

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