Mode specific dynamics of the H2 + CH3 → H + CH4 reaction studied using quasi-classical trajectory and eight-dimensional quantum dynamics methods.

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Recent advances in quantum scattering calculations on polyatomic bimolecular reactions.Potential energy surfaces from high fidelity fitting ofab initiopoints: the permutation invariant polynomial - neural network approach

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Mode specific dynamics of the H2 + CH3 → H + CH4 reaction studied using quasi-classical trajectory and eight-dimensional quantum dynamics methods.

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Mode specific dynamics of the ...... onal quantum dynamics methods.

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Mode specific dynamics of the ...... onal quantum dynamics methods.

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Mode specific dynamics of the ...... onal quantum dynamics methods.

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Mode specific dynamics of the ...... onal quantum dynamics methods.

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Mode specific dynamics of the ...... onal quantum dynamics methods.

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Mode specific dynamics of the ...... onal quantum dynamics methods.

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Mode specific dynamics of the ...... onal quantum dynamics methods.

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Hua Guo

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Liuyang Chen

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Minghui Yang

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Yan Wang

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Depression of reactivity by the collision energy in the single barrier H + CD4 -> HD + CD3 reaction

The sudden vector projection model for reactivity: mode specificity and bond selectivity made simple.

A permutationally invariant full-dimensional ab initio potential energy surface for the abstraction and exchange channels of the H + CH4 system.

Control of mode/bond selectivity and product energy disposal by the transition state: X + H2O (X = H, F, O(3P), and Cl) reactions.

Communication: A six-dimensional state-to-state quantum dynamics study of the H + CH4 → H2 + CH3 reaction (J = 0).

The hydrogen abstraction reaction H + CH4. I. New analytical potential energy surface based on fitting to ab initio calculations.

Theoretical study of the dynamics of the H+CH4 and H+C2H6 reactions using a specific-reaction-parameter semiempirical Hamiltonian.

Rate coefficients and kinetic isotope effects of the X + CH4 → CH3 + HX (X = H, D, Mu) reactions from ring polymer molecular dynamics.

Effects of C-H stretch excitation on the H+CH4 reaction.

Path integral calculation of thermal rate constants within the quantum instanton approximation: application to the H + CH4 --> H2 + CH3 hydrogen abstraction reaction in full Cartesian space.

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154307

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scholarly article

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10.1063/1.4933240

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English

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143

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Jun Li

Yunpeng Lu

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2015-10-01T00:00:00Z

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26493907

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Mode specific dynamics of the H2 + CH3 → H + CH4 reaction studied using quasi-classical trajectory and eight-dimensional quantum dynamics methods.

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P2860

P2860

Mode specific dynamics of the H2 + CH3 → H + CH4 reaction studied using quasi-classical trajectory and eight-dimensional quantum dynamics methods.

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P1433

P1476

P2093

P2860

P304

P31

P356

P407

P433

P478

P50

P577

P698

P356

P1433

P1476

P2093

P2860

P304

P31

P356

P407

P433

P478

P50

P577

P698