Eight-dimensional, quantum reaction dynamics, study of the isotopic reaction D2+C2H

Wang, Dunyou; Huo, Winifred M.

doi:10.1016/j.cplett.2010.03.007

Cited by 3 publications

(1 citation statement)

References 31 publications

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“…Although Wang and coworkers later studied the H2+C2H reaction and its isotopic variants using the 8D quantum model on an improved MWB-PES [194][195][196] , which corrected the barrier height problem on the WB-PES, the dynamical features obtained by a full-dimensional quantum dynamics study on a global accurate ab initio PES are greatly desired.…”

Section: H2+c2h → H+c2h2mentioning

confidence: 99%

Recent advances in quantum scattering calculations on polyatomic bimolecular reactions

Xiao

Zhang

et al. 2017

Chem. Soc. Rev.

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This review surveys quantum scattering calculations on chemical reactions of polyatomic molecules in the gas phase published in the last ten years. These calculations are useful because they provide highly accurate information on the dynamics of chemical reactions which can be compared in detail with experimental results. They also serve as quantum mechanical benchmarks for testing approximate theories which can more readily be applied to more complicated reactions. This review includes theories for calculating quantities such as rate constants which have many important scientific applications.

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Section: H2+c2h → H+c2h2mentioning

confidence: 99%

Recent advances in quantum scattering calculations on polyatomic bimolecular reactions

Xiao

Zhang

et al. 2017

Chem. Soc. Rev.

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Specific Heat and Thermal Diffusivity and Conductivity of PbWO₄Single Crystal Related to Its Crystal Orientation at (300 to 673) K

An¹,

Yang²,

Ren³

et al. 2011

J. Chem. Eng. Data

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Lead tungstate (PbWO 4 , PWO) single crystal has been chosen as a new generation scintillation material. The specific heat and thermal diffusivity of PWO single crystal grown by the vertical Bridgman technique is investigated for the first time by differential scanning calorimetry (DSC) and a laser flash technique at (300 to 673) K, respectively. The thermal conductivity is calculated, and it exhibits anisotropy with the values along the [100] axis (K x,y ) higher than that along the [001] axis (K z ), which is 2.40 W 3 m -1 3 K -1 and 2.00 W 3 m -1 3 K -1 at room temperature, respectively. Because of the heavier elements of the Pb atom, the PWO crystal has a higher degree of anharmonicity of lattice vibrations and thus has a smaller thermal conductivity than another scintillation material bismuth germanate (BGO).

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Full-dimensional quantum dynamics study of the H2 + C2H → H + C2H2 reaction on an ab initio potential energy surface

Liu-Yang

Shao

Chen

et al. 2016

The Journal of Chemical Physics

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This work performs a time-dependent wavepacket study of the H2 + C2H → H + C2H2 reaction on a new ab initio potential energy surface (PES). The PES is constructed using neural network method based on 68 478 geometries with energies calculated at UCCSD(T)-F12a/aug-cc-pVTZ level and covers H2 + C2H↔H + C2H2, H + C2H2 → HCCH2, and HCCH2 radial isomerization reaction regions. The reaction dynamics of H2 + C2H → H + C2H2 are investigated using full-dimensional quantum dynamics method. The initial-state selected reaction probabilities are calculated for reactants in eight vibrational states. The calculated results showed that the H2 vibrational excitation predominantly enhances the reactivity while the excitation of bending mode of C2H slightly inhibits the reaction. The excitations of two stretching modes of C2H molecule have negligible effect on the reactivity. The integral cross section is calculated with J-shift approximation and the mode selectivity in this reaction is discussed. The rate constants over 200-2000 K are calculated and agree well with the experimental measured values.

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Eight-dimensional, quantum reaction dynamics, study of the isotopic reaction D2+C2H

Cited by 3 publications

References 31 publications

Recent advances in quantum scattering calculations on polyatomic bimolecular reactions

Recent advances in quantum scattering calculations on polyatomic bimolecular reactions

Specific Heat and Thermal Diffusivity and Conductivity of PbWO₄Single Crystal Related to Its Crystal Orientation at (300 to 673) K

Full-dimensional quantum dynamics study of the H2 + C2H → H + C2H2 reaction on an ab initio potential energy surface

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Eight-dimensional, quantum reaction dynamics, study of the isotopic reaction D2+C2H

Cited by 3 publications

References 31 publications

Recent advances in quantum scattering calculations on polyatomic bimolecular reactions

Recent advances in quantum scattering calculations on polyatomic bimolecular reactions

Specific Heat and Thermal Diffusivity and Conductivity of PbWO4Single Crystal Related to Its Crystal Orientation at (300 to 673) K

Full-dimensional quantum dynamics study of the H2 + C2H → H + C2H2 reaction on an ab initio potential energy surface

Contact Info

Product

Resources

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Specific Heat and Thermal Diffusivity and Conductivity of PbWO₄Single Crystal Related to Its Crystal Orientation at (300 to 673) K