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

Wang, Yan; Li, Jun; Chen, Liuyang; Lu, Yunpeng; Yang, Minghui; Guo, Hua

doi:10.1063/1.4933240

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

Abstract

In this work, an eight-dimensional quantum dynamical model is proposed and applied to the title reaction. The reaction probabilities and integral cross sections have been determined for both the ground and excited vibrational states of the two reactants. The results indicate that the H₂ stretching and CH₃ umbrella modes, along with the translational energy, strongly promote the reactivity, while the CH₃ symmetric stretching mode has a negligible effect. The observed mode specificity is confirmed by full-dimensional quasi-classical trajectory calculations. Lastly, the mode specificity can be interpreted by the recently proposed sudden vector projection model, which attributes the enhancement effects of the reactant modes to their strong couplings with the reaction coordinate at the transition state.

Authors:

Wang, Yan ^[1]; Li, Jun ^[2]; Chen, Liuyang ^[3];

^[4]; Yang, Minghui ^[3]; Guo, Hua ^[2]

Key Laboratory of Magnetic Resonance in Biological Systems, Wuhan (China). National Center for Magnetic Resonance in Wuhan, State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics, Wuhan Institute of Physics and Mathematics, Chinese Academy of Sciences; Hubei University for Nationalities (China). School of Chemical and Environmental Engineering
Univ. of New Mexico, Albuquerque, NM (United States). Department of Chemistry and Chemical Biology
Key Laboratory of Magnetic Resonance in Biological Systems, Wuhan (China). National Center for Magnetic Resonance in Wuhan, State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics, Wuhan Institute of Physics and Mathematics, Chinese Academy of Sciences
Nanyang Technological University (Singapore). Division of Chemistry and Biological Chemistry, School of Physical and Mathematical Sciences

Publication Date:: Tue Oct 20 00:00:00 EDT 2015

Research Org.:: Univ. of New Mexico, Albuquerque, NM (United States)

Sponsoring Org.:: USDOE

OSTI Identifier:: 1469566

Alternate Identifier(s):: OSTI ID: 1224229

Grant/Contract Number:: FG02-05ER15694

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Chemical Physics

Additional Journal Information:: Journal Volume: 143; Journal Issue: 15; Journal ID: ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS

Citation Formats


                    Wang, Yan, Li, Jun, Chen, Liuyang, Lu, Yunpeng, Yang, Minghui, and Guo, Hua. Mode specific dynamics of the H2 + CH3 → H + CH4 reaction studied using quasi-classical trajectory and eight-dimensional quantum dynamics methods.  United States: N. p., 2015. 
Web.  doi:10.1063/1.4933240.

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                    Wang, Yan, Li, Jun, Chen, Liuyang, Lu, Yunpeng, Yang, Minghui, & Guo, Hua. Mode specific dynamics of the H2 + CH3 → H + CH4 reaction studied using quasi-classical trajectory and eight-dimensional quantum dynamics methods.  United States.  https://doi.org/10.1063/1.4933240

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                    Wang, Yan, Li, Jun, Chen, Liuyang, Lu, Yunpeng, Yang, Minghui, and Guo, Hua. Tue .  
"Mode specific dynamics of the H2 + CH3 → H + CH4 reaction studied using quasi-classical trajectory and eight-dimensional quantum dynamics methods".  United States.  https://doi.org/10.1063/1.4933240.  https://www.osti.gov/servlets/purl/1469566.

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@article{osti_1469566,

  title        = {Mode specific dynamics of the H2 + CH3 → H + CH4 reaction studied using quasi-classical trajectory and eight-dimensional quantum dynamics methods},

  author       = {Wang, Yan and Li, Jun and Chen, Liuyang and Lu, Yunpeng and Yang, Minghui and Guo, Hua},

  abstractNote = {In this work, an eight-dimensional quantum dynamical model is proposed and applied to the title reaction. The reaction probabilities and integral cross sections have been determined for both the ground and excited vibrational states of the two reactants. The results indicate that the H2 stretching and CH3 umbrella modes, along with the translational energy, strongly promote the reactivity, while the CH3 symmetric stretching mode has a negligible effect. The observed mode specificity is confirmed by full-dimensional quasi-classical trajectory calculations. Lastly, the mode specificity can be interpreted by the recently proposed sudden vector projection model, which attributes the enhancement effects of the reactant modes to their strong couplings with the reaction coordinate at the transition state.},

  doi          = {10.1063/1.4933240},

  journal      = {Journal of Chemical Physics},

  number       = 15,

  volume       = 143,

  place        = {United States},

  year         = {Tue Oct 20 00:00:00 EDT 2015},

  month        = {Tue Oct 20 00:00:00 EDT 2015}

}

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Palma, Juliana; Clary, David C.
The Journal of Chemical Physics, Vol. 112, Issue 4
DOI: 10.1063/1.480749

Works referencing / citing this record:

Full dimensional quantum mechanical calculations of the reaction probability of the H + NH ₃ collision based on a mixed Jacobi and Radau description
journal, May 2019

Zhang, Zhaojun; Gatti, Fabien; Zhang, Dong H.
The Journal of Chemical Physics, Vol. 150, Issue 20
DOI: 10.1063/1.5096047

Counter-propagating wave packets in the quantum transition state approach to reactive scattering
journal, May 2019

Zhao, Bin; Manthe, Uwe
The Journal of Chemical Physics, Vol. 150, Issue 18
DOI: 10.1063/1.5097997

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

Abstract

Citation Formats

Accurate quantum calculations of the reaction rates for H∕D+CH4 journal, February 2007

Accurate potential energy surface and quantum reaction rate calculations for the H+CH4→H2+CH3 reaction journal, April 2006

Seven-dimensional quantum dynamics study of the O(P3)+CH4 reaction journal, February 2007

Full-Dimensional Quantum Reaction Rate Calculations for H + CH 4 → H 2 + CH 3 on a Recent Potential Energy Surface † journal, September 2010

Loss of Memory in H + CH 4 → H 2 + CH 3 State-to-State Reactive Scattering journal, January 2015

Space‐fixed vs body‐fixed axes in atom‐diatomic molecule scattering. Sudden approximations journal, January 1974

Quantum dynamics study of the isotopic effect on capture reactions: HD, D2+CH3 journal, January 2003

Four-dimensional quantum scattering calculations on the H+CH4→H2+CH3 reaction journal, August 1999

The role of the transition state in polyatomic reactions: Initial state-selected reaction probabilities of the H + CH 4 → H 2 + CH 3 reaction journal, November 2014

Quantum dynamics of the H+CH4→H2+CH3 reaction in curvilinear coordinates: Full-dimensional and reduced dimensional calculations of reaction rates journal, February 2010

Concepts in reaction dynamics journal, May 1972

Effects of C–H stretch excitation on the H+CH4 reaction journal, October 2005

The hydrogen abstraction reaction H+CH[sub 4]. I. New analytical potential energy surface based on fitting to ab initio calculations journal, January 2009

Quantum Dynamics of the CH 4 + H → CH 3 + H 2 Reaction: Full-Dimensional and Reduced Dimensionality Rate Constant Calculations † journal, March 2001

Quantum dynamics study of isotope effect for H+CH4 reaction using the SVRT model journal, May 2003

A reduced dimensionality, six-degree-of-freedom, quantum calculation of the H+CH4→H2+CH3 reaction journal, August 2001

Generalized semirigid vibrating rotor target model for atom–poly reaction: Inclusion of umbrella mode for H+CH4 reaction journal, August 2002

Comparison of Quantum Dynamics and Quantum Transition State Theory Estimates of the H + CH 4 Reaction Rate † journal, April 2009

Mode Specificity, Bond Selectivity, and Product Energy Disposal in X + CH 4 /CHD 3 (X=H, F, O( 3 P), Cl, and OH) Hydrogen Abstraction Reactions: Perspective from Sudden Vector Projection Model journal, May 2014

Ab initio rate constants from hyperspherical quantum scattering: Application to H+CH4→H2+CH3 journal, February 2004

Computational Chemistry of Polyatomic Reaction Kinetics and Dynamics: The Quest for an Accurate CH 5 Potential Energy Surface journal, November 2007

Relative efficacy of vibrational vs. translational excitation in promoting atom-diatom reactivity: Rigorous examination of Polanyi's rules and proposition of sudden vector projection (SVP) model journal, June 2013

ESR Study of the Kinetic Isotope Effect in the Reaction of H and D Atoms with CH 4 journal, February 1970

Direct rate constant measurements for atomic hydrogen + methane .fwdarw. methyl + hydrogen, 897-1729 K, using the flash photolysis-shock tube technique journal, January 1991

Kinetics of the C 2 H 3 + H 2 ⇄ H + C 2 H 4 and CH 3 + H 2 ⇄ H + CH 4 Reactions journal, January 1996

Rate Constants for the CH 4 + H → CH 3 + H 2 Reaction Calculated with a Generalized Reduced-Dimensionality Method † journal, September 2002

Effects of reagent vibrational excitation on the dynamics of the H + CHD 3 → H 2 + CD 3 reaction: A seven-dimensional time-dependent wave packet study journal, July 2011

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 journal, July 2009

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 journal, July 2002

Quasi-Classical Trajectory Calculations Analyzing the Reactivity and Dynamics of Asymmetric Stretch Mode Excitations of Methane in the H + CH 4 Reaction journal, September 2006

The Sudden Vector Projection Model for Reactivity: Mode Specificity and Bond Selectivity Made Simple journal, October 2014

Depression of reactivity by the collision energy in the single barrier H + CD4 -> HD + CD3 reaction journal, July 2010

Quasiclassical trajectory study of the reaction H+CH4(ν3=0,1)→CH3+H2 using a new ab initio potential energy surface journal, October 2006

A comparison study of the H + CH4 and H + SiH4 reactions with eight-dimensional quantum dynamics: normal mode versus local mode in the reactant molecule vibration journal, August 2014

An ab initio potential surface describing abstraction and exchange for H+CH4 journal, January 2006

An exploratory study of reactant vibrational effects in CH 3 + H 2 and its isotopic variants journal, April 1975

Rate coefficients and kinetic isotope effects of the X + CH 4 → CH 3 + HX (X = H, D, Mu) reactions from ring polymer molecular dynamics journal, March 2013

Accurate calculations of reaction rates: predictive theory based on a rigorous quantum transition state concept journal, June 2011

A theoretical study of deuterium isotope effects in the reactions molecular hydrogen + methyl and atomic hydrogen + methane journal, January 1984

A Reinterpretation of the Mechanism of the Simplest Reaction at an sp 3 -Hybridized Carbon Atom: H + CD 4 → CD 3 + HD journal, August 2005

Full‐dimensional time‐dependent treatment for diatom–diatom reactions: The H 2 +OH reaction journal, July 1994

A permutationally invariant full-dimensional ab initio potential energy surface for the abstraction and exchange channels of the H + CH 4 system journal, May 2015

Quantum mechanical close coupling approach to molecular collisions. j z ‐conserving coupled states approximation journal, March 1974

First-Principles Theory for the H + CH4 -> H2 + CH3 Reaction journal, December 2004

Vectorization of the general Monte Carlo classical trajectory program VENUS journal, October 1991

A comparative study of potential energy surfaces for CH 3 +H 2 ↔CH 4 +H journal, December 1987

Solution of the Schrödinger equation by a spectral method journal, September 1982

A new potential energy surface for the CH 3 +H 2 ↔CH 4 +H reaction: Calibration and calculations of rate constants and kinetic isotope effects by variational transition state theory and semiclassical tunneling calculations journal, December 1987

State‐to‐state dynamics of atom + polyatom abstraction reactions. I. The H+CD 4 →HD( v ’, J ’)+CD 3 reaction journal, February 1992

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 journal, February 2004

A seven-dimensional quantum study of the H+CH4 reaction journal, December 2002

H + CD 4 Abstraction Reaction Dynamics: Excitation Function and Angular Distributions † journal, January 2006

A transition state wave packet study of the H+CH4 reaction journal, December 2007

The thermal reaction rate of muonium with methane (and ethane) in the gas phase journal, March 1995

A time-dependent quantum dynamics study of the H2+CH3→H+CH4 reaction journal, December 2002

Thermochemistry and Accurate Quantum Reaction Rate Calculations for H 2 /HD/D 2 + CH 3 † journal, October 2007

Control of Mode/Bond Selectivity and Product Energy Disposal by the Transition State: X + H 2 O (X = H, F, O( 3 P), and Cl) Reactions journal, September 2013

Reaction dynamics with the multi-layer multi-configurational time-dependent Hartree approach: H + CH 4 → H 2 + CH 3 rate constants for different potentials journal, December 2012

Communication: Ro-vibrational control of chemical reactivity in H+CH 4 → H 2 +CH 3 : Full-dimensional quantum dynamics calculations and a sudden model journal, August 2014

New analytical potential energy surface for the CH4+H hydrogen abstraction reaction: Thermal rate constants and kinetic isotope effects journal, June 2002

Recalibration of Two Earlier Potential Energy Surfaces for the CH 4 + H → CH 3 + H 2 Reaction. Application of Variational Transition-State Theory and Analysis of the Kinetic Isotope Effects Using Rectilinear and Curvilinear Coordinates journal, January 1996

Energy efficiency in surmounting the central energy barrier: a quantum dynamics study of the OH + CH 3 → O + CH 4 reaction journal, January 2015

Application of semirigid vibrating rotor target model to reaction of H+CH4→CH3+H2 journal, August 2000

H + CD 4 Abstraction Reaction Dynamics: Product Energy Partitioning † journal, March 2006

The hydrogen abstraction reaction H+CH[sub 4]. II. Theoretical investigation of the kinetics and dynamics journal, January 2009

Full-dimensional and reduced-dimensional calculations of initial state-selected reaction probabilities studying the H + CH 4 → H 2 + CH 3 reaction on a neural network PES journal, February 2015

Kinetics of Reactions of H Atoms With Methane and Chlorinated Methanes journal, April 2001

Full dimensional quantum calculations of the CH[sub 4]+H→CH[sub 3]+H[sub 2] reaction rate journal, January 2000

A novel discrete variable representation for quantum mechanical reactive scattering via the S ‐matrix Kohn method journal, February 1992

Variational Transition State Theory journal, October 1984

Theoretical study of the dynamics of the H+CH4 and H+C2H6 reactions using a specific-reaction-parameter semiempirical Hamiltonian journal, May 2008

Ab initio potential energy surface and quantum dynamics for the H + CH 4 → H 2 + CH 3 reaction journal, February 2011

Vibrational excitation in the transition state: The CH4+H→CH3+H2 reaction rate constant in an extended temperature interval journal, February 2002

Communication: A six-dimensional state-to-state quantum dynamics study of the H + CH 4 → H 2 + CH 3 reaction ( J = 0) journal, January 2013

ESR Study of the Kinetics of the Reaction of H Atoms with Methane journal, June 1969

An eight-dimensional quantum mechanical Hamiltonian for X + YCZ 3 system and its applications to H + CH 4 reaction journal, November 2012

Rate constants for H + CH4, CH3 + H2, and CH4 dissociation at high temperature journal, January 2001

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

Accurate quantum calculations of the reaction rates for H∕D+CH4
journal, February 2007

Accurate potential energy surface and quantum reaction rate calculations for the H+CH4→H2+CH3 reaction
journal, April 2006

Seven-dimensional quantum dynamics study of the O(P3)+CH4 reaction
journal, February 2007

Full-Dimensional Quantum Reaction Rate Calculations for H + CH ₄ → H ₂ + CH ₃ on a Recent Potential Energy Surface ^†
journal, September 2010

Loss of Memory in H + CH ₄ → H ₂ + CH ₃ State-to-State Reactive Scattering
journal, January 2015

Space‐fixed vs body‐fixed axes in atom‐diatomic molecule scattering. Sudden approximations
journal, January 1974

Quantum dynamics study of the isotopic effect on capture reactions: HD, D2+CH3
journal, January 2003

Four-dimensional quantum scattering calculations on the H+CH4→H2+CH3 reaction
journal, August 1999

The role of the transition state in polyatomic reactions: Initial state-selected reaction probabilities of the H + CH ₄ → H ₂ + CH ₃ reaction
journal, November 2014

Quantum dynamics of the H+CH4→H2+CH3 reaction in curvilinear coordinates: Full-dimensional and reduced dimensional calculations of reaction rates
journal, February 2010

Concepts in reaction dynamics
journal, May 1972

Effects of C–H stretch excitation on the H+CH4 reaction
journal, October 2005

The hydrogen abstraction reaction H+CH[sub 4]. I. New analytical potential energy surface based on fitting to ab initio calculations
journal, January 2009

Quantum Dynamics of the CH ₄ + H → CH ₃ + H ₂ Reaction: Full-Dimensional and Reduced Dimensionality Rate Constant Calculations ^†
journal, March 2001

Quantum dynamics study of isotope effect for H+CH4 reaction using the SVRT model
journal, May 2003

A reduced dimensionality, six-degree-of-freedom, quantum calculation of the H+CH4→H2+CH3 reaction
journal, August 2001

Generalized semirigid vibrating rotor target model for atom–poly reaction: Inclusion of umbrella mode for H+CH4 reaction
journal, August 2002

Comparison of Quantum Dynamics and Quantum Transition State Theory Estimates of the H + CH ₄ Reaction Rate ^†
journal, April 2009

Mode Specificity, Bond Selectivity, and Product Energy Disposal in X + CH ₄ /CHD ₃ (X=H, F, O( ³ P), Cl, and OH) Hydrogen Abstraction Reactions: Perspective from Sudden Vector Projection Model
journal, May 2014

Ab initio rate constants from hyperspherical quantum scattering: Application to H+CH4→H2+CH3
journal, February 2004

Computational Chemistry of Polyatomic Reaction Kinetics and Dynamics: The Quest for an Accurate CH ₅ Potential Energy Surface
journal, November 2007

Relative efficacy of vibrational vs. translational excitation in promoting atom-diatom reactivity: Rigorous examination of Polanyi's rules and proposition of sudden vector projection (SVP) model
journal, June 2013

ESR Study of the Kinetic Isotope Effect in the Reaction of H and D Atoms with CH ₄
journal, February 1970

Direct rate constant measurements for atomic hydrogen + methane .fwdarw. methyl + hydrogen, 897-1729 K, using the flash photolysis-shock tube technique
journal, January 1991

Kinetics of the C ₂ H ₃ + H ₂ ⇄ H + C ₂ H ₄ and CH ₃ + H ₂ ⇄ H + CH ₄ Reactions
journal, January 1996

Rate Constants for the CH ₄ + H → CH ₃ + H ₂ Reaction Calculated with a Generalized Reduced-Dimensionality Method ^†
journal, September 2002

Effects of reagent vibrational excitation on the dynamics of the H + CHD ₃ → H ₂ + CD ₃ reaction: A seven-dimensional time-dependent wave packet study
journal, July 2011

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
journal, July 2009

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
journal, July 2002

Quasi-Classical Trajectory Calculations Analyzing the Reactivity and Dynamics of Asymmetric Stretch Mode Excitations of Methane in the H + CH ₄ Reaction
journal, September 2006

The Sudden Vector Projection Model for Reactivity: Mode Specificity and Bond Selectivity Made Simple
journal, October 2014

Depression of reactivity by the collision energy in the single barrier H + CD4 -> HD + CD3 reaction
journal, July 2010

Quasiclassical trajectory study of the reaction H+CH4(ν3=0,1)→CH3+H2 using a new ab initio potential energy surface
journal, October 2006

A comparison study of the H + CH4 and H + SiH4 reactions with eight-dimensional quantum dynamics: normal mode versus local mode in the reactant molecule vibration
journal, August 2014

An ab initio potential surface describing abstraction and exchange for H+CH4
journal, January 2006

An exploratory study of reactant vibrational effects in CH ₃ + H ₂ and its isotopic variants
journal, April 1975

Rate coefficients and kinetic isotope effects of the X + CH ₄ → CH ₃ + HX (X = H, D, Mu) reactions from ring polymer molecular dynamics
journal, March 2013

Accurate calculations of reaction rates: predictive theory based on a rigorous quantum transition state concept
journal, June 2011

A theoretical study of deuterium isotope effects in the reactions molecular hydrogen + methyl and atomic hydrogen + methane
journal, January 1984

A Reinterpretation of the Mechanism of the Simplest Reaction at an sp ³ -Hybridized Carbon Atom: H + CD ₄ → CD ₃ + HD
journal, August 2005

Full‐dimensional time‐dependent treatment for diatom–diatom reactions: The H ₂ +OH reaction
journal, July 1994

A permutationally invariant full-dimensional ab initio potential energy surface for the abstraction and exchange channels of the H + CH ₄ system
journal, May 2015

Quantum mechanical close coupling approach to molecular collisions. j _z ‐conserving coupled states approximation
journal, March 1974

First-Principles Theory for the H + CH4 -> H2 + CH3 Reaction
journal, December 2004

Vectorization of the general Monte Carlo classical trajectory program VENUS
journal, October 1991

A comparative study of potential energy surfaces for CH ₃ +H ₂ ↔CH ₄ +H
journal, December 1987

Solution of the Schrödinger equation by a spectral method
journal, September 1982

A new potential energy surface for the CH ₃ +H ₂ ↔CH ₄ +H reaction: Calibration and calculations of rate constants and kinetic isotope effects by variational transition state theory and semiclassical tunneling calculations
journal, December 1987

State‐to‐state dynamics of atom + polyatom abstraction reactions. I. The H+CD ₄ →HD( v ’, J ’)+CD ₃ reaction
journal, February 1992

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
journal, February 2004

A seven-dimensional quantum study of the H+CH4 reaction
journal, December 2002

H + CD ₄ Abstraction Reaction Dynamics: Excitation Function and Angular Distributions ^†
journal, January 2006

A transition state wave packet study of the H+CH4 reaction
journal, December 2007

The thermal reaction rate of muonium with methane (and ethane) in the gas phase
journal, March 1995

A time-dependent quantum dynamics study of the H2+CH3→H+CH4 reaction
journal, December 2002

Thermochemistry and Accurate Quantum Reaction Rate Calculations for H ₂ /HD/D ₂ + CH ₃ ^†
journal, October 2007

Control of Mode/Bond Selectivity and Product Energy Disposal by the Transition State: X + H ₂ O (X = H, F, O( ³ P), and Cl) Reactions
journal, September 2013

Reaction dynamics with the multi-layer multi-configurational time-dependent Hartree approach: H + CH ₄ → H ₂ + CH ₃ rate constants for different potentials
journal, December 2012

Communication: Ro-vibrational control of chemical reactivity in H+CH ₄ → H ₂ +CH ₃ : Full-dimensional quantum dynamics calculations and a sudden model
journal, August 2014

New analytical potential energy surface for the CH4+H hydrogen abstraction reaction: Thermal rate constants and kinetic isotope effects
journal, June 2002

Recalibration of Two Earlier Potential Energy Surfaces for the CH ₄ + H → CH ₃ + H ₂ Reaction. Application of Variational Transition-State Theory and Analysis of the Kinetic Isotope Effects Using Rectilinear and Curvilinear Coordinates
journal, January 1996

Energy efficiency in surmounting the central energy barrier: a quantum dynamics study of the OH + CH ₃ → O + CH ₄ reaction
journal, January 2015

Application of semirigid vibrating rotor target model to reaction of H+CH4→CH3+H2
journal, August 2000

H + CD ₄ Abstraction Reaction Dynamics: Product Energy Partitioning ^†
journal, March 2006

The hydrogen abstraction reaction H+CH[sub 4]. II. Theoretical investigation of the kinetics and dynamics
journal, January 2009

Full-dimensional and reduced-dimensional calculations of initial state-selected reaction probabilities studying the H + CH ₄ → H ₂ + CH ₃ reaction on a neural network PES
journal, February 2015

Kinetics of Reactions of H Atoms With Methane and Chlorinated Methanes
journal, April 2001

Full dimensional quantum calculations of the CH[sub 4]+H→CH[sub 3]+H[sub 2] reaction rate
journal, January 2000

A novel discrete variable representation for quantum mechanical reactive scattering via the S ‐matrix Kohn method
journal, February 1992

Variational Transition State Theory
journal, October 1984

Theoretical study of the dynamics of the H+CH4 and H+C2H6 reactions using a specific-reaction-parameter semiempirical Hamiltonian
journal, May 2008

Ab initio potential energy surface and quantum dynamics for the H + CH ₄ → H ₂ + CH ₃ reaction
journal, February 2011

Vibrational excitation in the transition state: The CH4+H→CH3+H2 reaction rate constant in an extended temperature interval
journal, February 2002

Communication: A six-dimensional state-to-state quantum dynamics study of the H + CH ₄ → H ₂ + CH ₃ reaction ( J = 0)
journal, January 2013

ESR Study of the Kinetics of the Reaction of H Atoms with Methane
journal, June 1969

An eight-dimensional quantum mechanical Hamiltonian for X + YCZ ₃ system and its applications to H + CH ₄ reaction
journal, November 2012

Rate constants for H + CH4, CH3 + H2, and CH4 dissociation at high temperature
journal, January 2001

Tests of potential energy surfaces for H+CH4↔CH3+H2: Deuterium and muonium kinetic isotope effects for the forward and reverse reaction
journal, December 2002

Theoretical rate constants and kinetic isotope effects in the reaction of methane with H, D, T, and Mu atoms
journal, January 2008