Rate coefficients and kinetic isotope effects of the X + CH4 → CH3 + HX (X = H, D, Mu) reactions from ring polymer molecular dynamics (Q45196892)

10 December 2017

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

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10 December 2017

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4

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10 December 2017

Jun Li

3

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ORCID Public Data File 2021

author name string

Yongle Li

series ordinal

1

1 reference

10 December 2017

Yury V Suleimanov

series ordinal

2

1 reference

10 December 2017

Hua Guo

series ordinal

5

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10 December 2017

language of work or name

English

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publication date

1 March 2013

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Journal of Chemical Physics

10 December 2017

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10 December 2017

138

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10 December 2017

9

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10 December 2017

094307

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A reinterpretation of the mechanism of the simplest reaction at an sp3-hybridized carbon atom: H + CD4 --> CD3 + HD.

10 December 2017

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

21 January 2018

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Quantum scattering calculations on chemical reactions

21 January 2018

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

21 January 2018

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An ab initio potential surface describing abstraction and exchange for H+CH4.

21 January 2018

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Quasiclassical trajectory study of the reaction H+CH4(nu3 = 0,1)-->CH3+H2 using a new ab initio potential energy surface.

21 January 2018

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The multi-configurational time-dependent Hartree approach

21 January 2018

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The importance of an accurate CH4 vibrational partition function in full dimensionality calculations of the H+CH4→H2+CH3 reaction

21 January 2018

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An eight-dimensional quantum mechanical Hamiltonian for X + YCZ3 system and its applications to H + CH4 reaction.

21 January 2018

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

21 January 2018

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Variational Transition State Theory

21 January 2018

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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

21 January 2018

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Exploiting the isomorphism between quantum theory and classical statistical mechanics of polyatomic fluids

21 January 2018

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Quantum statistics and classical mechanics: real time correlation functions from ring polymer molecular dynamics

21 January 2018

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Bimolecular reaction rates from ring polymer molecular dynamics

21 January 2018

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Ring Polymer Molecular Dynamics Calculations of Thermal Rate Constants for the O((3)P) + CH4 → OH + CH3 Reaction: Contributions of Quantum Effects

21 January 2018

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A ring polymer molecular dynamics study of the isotopologues of the H + H2 reaction

21 January 2018

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Ring-polymer molecular dynamics rate-theory in the deep-tunneling regime: Connection with semiclassical instanton theory.

21 January 2018

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Chemical reaction rates from ring polymer molecular dynamics.

21 January 2018

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Proton transfer in a polar solvent from ring polymer reaction rate theory

21 January 2018

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Bridging the gap between thermodynamic integration and umbrella sampling provides a novel analysis method: "Umbrella integration".

21 January 2018

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An efficient ring polymer contraction scheme for imaginary time path integral simulations

21 January 2018

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Efficient stochastic thermostatting of path integral molecular dynamics

21 January 2018

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Molecular dynamics simulations at constant pressure and/or temperature

21 January 2018

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Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes

21 January 2018

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Kinetic isotope effects for the reactions of muonic helium and muonium with H2.

21 January 2018

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Computational Chemistry of Polyatomic Reaction Kinetics and Dynamics: The Quest for an Accurate CH5Potential Energy Surface

21 January 2018

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Current Status of Transition-State Theory

21 January 2018

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Validation of variational transition state theory with multidimensional tunneling contributions against accurate quantum mechanical dynamics for H+CH4→H2+CH3 in an extended temperature interval

21 January 2018

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Tests of potential energy surfaces for H+CH4↔CH3+H2: Deuterium and muonium kinetic isotope effects for the forward and reverse reaction

21 January 2018

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From Force Fields to Dynamics: Classical and Quantal Paths

21 January 2018

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Kinetics of the reaction of the heaviest hydrogen atom with H2, the 4Heμ + H2 → 4HeμH + H reaction: Experiments, accurate quantal calculations, and variational transition state theory, including kinetic isotope effects for a factor of 36.1 in iso

21 January 2018

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An improved treatment of spectator mode vibrations in reduced dimensional quantum dynamics: Application to the hydrogen abstraction reactions μ+CH4, H+CH4, D+CH4, and CH3+CH4

21 January 2018

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21 January 2018

Identifiers

DOI

10.1063/1.4793394

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10 December 2017

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