Accurate quantum calculations of the reaction rates for H∕D+CH4
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February 2007 |
Accurate potential energy surface and quantum reaction rate calculations for the H+CH4→H2+CH3 reaction
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April 2006 |
Seven-dimensional quantum dynamics study of the O(P3)+CH4 reaction
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February 2007 |
Full-Dimensional Quantum Reaction Rate Calculations for H + CH 4 → H 2 + CH 3 on a Recent Potential Energy Surface †
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September 2010 |
Loss of Memory in H + CH 4 → H 2 + CH 3 State-to-State Reactive Scattering
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January 2015 |
Space‐fixed vs body‐fixed axes in atom‐diatomic molecule scattering. Sudden approximations
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January 1974 |
Quantum dynamics study of the isotopic effect on capture reactions: HD, D2+CH3
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January 2003 |
Four-dimensional quantum scattering calculations on the H+CH4→H2+CH3 reaction
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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
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November 2014 |
Quantum dynamics of the H+CH4→H2+CH3 reaction in curvilinear coordinates: Full-dimensional and reduced dimensional calculations of reaction rates
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February 2010 |
Concepts in reaction dynamics
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May 1972 |
Effects of C–H stretch excitation on the H+CH4 reaction
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October 2005 |
The hydrogen abstraction reaction H+CH[sub 4]. I. New analytical potential energy surface based on fitting to ab initio calculations
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January 2009 |
Quantum Dynamics of the CH 4 + H → CH 3 + H 2 Reaction: Full-Dimensional and Reduced Dimensionality Rate Constant Calculations †
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March 2001 |
Quantum dynamics study of isotope effect for H+CH4 reaction using the SVRT model
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May 2003 |
A reduced dimensionality, six-degree-of-freedom, quantum calculation of the H+CH4→H2+CH3 reaction
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August 2001 |
Generalized semirigid vibrating rotor target model for atom–poly reaction: Inclusion of umbrella mode for H+CH4 reaction
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August 2002 |
Comparison of Quantum Dynamics and Quantum Transition State Theory Estimates of the H + CH 4 Reaction Rate †
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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
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May 2014 |
Ab initio rate constants from hyperspherical quantum scattering: Application to H+CH4→H2+CH3
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February 2004 |
Computational Chemistry of Polyatomic Reaction Kinetics and Dynamics: The Quest for an Accurate CH 5 Potential Energy Surface
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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
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June 2013 |
ESR Study of the Kinetic Isotope Effect in the Reaction of H and D Atoms with CH 4
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February 1970 |
Direct rate constant measurements for atomic hydrogen + methane .fwdarw. methyl + hydrogen, 897-1729 K, using the flash photolysis-shock tube technique
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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
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January 1996 |
Rate Constants for the CH 4 + H → CH 3 + H 2 Reaction Calculated with a Generalized Reduced-Dimensionality Method †
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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
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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
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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
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July 2002 |
Quasi-Classical Trajectory Calculations Analyzing the Reactivity and Dynamics of Asymmetric Stretch Mode Excitations of Methane in the H + CH 4 Reaction
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September 2006 |
The Sudden Vector Projection Model for Reactivity: Mode Specificity and Bond Selectivity Made Simple
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October 2014 |
Depression of reactivity by the collision energy in the single barrier H + CD4 -> HD + CD3 reaction
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July 2010 |
Quasiclassical trajectory study of the reaction H+CH4(ν3=0,1)→CH3+H2 using a new ab initio potential energy surface
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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
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August 2014 |
An ab initio potential surface describing abstraction and exchange for H+CH4
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January 2006 |
An exploratory study of reactant vibrational effects in CH 3 + H 2 and its isotopic variants
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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
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March 2013 |
Accurate calculations of reaction rates: predictive theory based on a rigorous quantum transition state concept
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June 2011 |
A theoretical study of deuterium isotope effects in the reactions molecular hydrogen + methyl and atomic hydrogen + methane
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January 1984 |
A Reinterpretation of the Mechanism of the Simplest Reaction at an sp 3 -Hybridized Carbon Atom: H + CD 4 → CD 3 + HD
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August 2005 |
Full‐dimensional time‐dependent treatment for diatom–diatom reactions: The H 2 +OH reaction
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July 1994 |
A permutationally invariant full-dimensional ab initio potential energy surface for the abstraction and exchange channels of the H + CH 4 system
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May 2015 |
Quantum mechanical close coupling approach to molecular collisions. j z ‐conserving coupled states approximation
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March 1974 |
First-Principles Theory for the H + CH4 -> H2 + CH3 Reaction
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December 2004 |
Vectorization of the general Monte Carlo classical trajectory program VENUS
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October 1991 |
A comparative study of potential energy surfaces for CH 3 +H 2 ↔CH 4 +H
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December 1987 |
Solution of the Schrödinger equation by a spectral method
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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
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December 1987 |
State‐to‐state dynamics of atom + polyatom abstraction reactions. I. The H+CD 4 →HD( v ’, J ’)+CD 3 reaction
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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
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February 2004 |
A seven-dimensional quantum study of the H+CH4 reaction
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December 2002 |
H + CD 4 Abstraction Reaction Dynamics: Excitation Function and Angular Distributions †
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January 2006 |
A transition state wave packet study of the H+CH4 reaction
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December 2007 |
The thermal reaction rate of muonium with methane (and ethane) in the gas phase
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March 1995 |
A time-dependent quantum dynamics study of the H2+CH3→H+CH4 reaction
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December 2002 |
Thermochemistry and Accurate Quantum Reaction Rate Calculations for H 2 /HD/D 2 + CH 3 †
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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
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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
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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
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August 2014 |
New analytical potential energy surface for the CH4+H hydrogen abstraction reaction: Thermal rate constants and kinetic isotope effects
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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
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January 1996 |
Energy efficiency in surmounting the central energy barrier: a quantum dynamics study of the OH + CH 3 → O + CH 4 reaction
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January 2015 |
Application of semirigid vibrating rotor target model to reaction of H+CH4→CH3+H2
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August 2000 |
H + CD 4 Abstraction Reaction Dynamics: Product Energy Partitioning †
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March 2006 |
The hydrogen abstraction reaction H+CH[sub 4]. II. Theoretical investigation of the kinetics and dynamics
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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
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February 2015 |
Kinetics of Reactions of H Atoms With Methane and Chlorinated Methanes
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April 2001 |
Full dimensional quantum calculations of the CH[sub 4]+H→CH[sub 3]+H[sub 2] reaction rate
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January 2000 |
A novel discrete variable representation for quantum mechanical reactive scattering via the S ‐matrix Kohn method
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February 1992 |
Variational Transition State Theory
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October 1984 |
Theoretical study of the dynamics of the H+CH4 and H+C2H6 reactions using a specific-reaction-parameter semiempirical Hamiltonian
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May 2008 |
Ab initio potential energy surface and quantum dynamics for the H + CH 4 → H 2 + CH 3 reaction
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February 2011 |
Vibrational excitation in the transition state: The CH4+H→CH3+H2 reaction rate constant in an extended temperature interval
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February 2002 |
Communication: A six-dimensional state-to-state quantum dynamics study of the H + CH 4 → H 2 + CH 3 reaction ( J = 0)
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January 2013 |
ESR Study of the Kinetics of the Reaction of H Atoms with Methane
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June 1969 |
An eight-dimensional quantum mechanical Hamiltonian for X + YCZ 3 system and its applications to H + CH 4 reaction
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November 2012 |
Rate constants for H + CH4, CH3 + H2, and CH4 dissociation at high temperature
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January 2001 |
Tests of potential energy surfaces for H+CH4↔CH3+H2: Deuterium and muonium kinetic isotope effects for the forward and reverse reaction
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December 2002 |
Theoretical rate constants and kinetic isotope effects in the reaction of methane with H, D, T, and Mu atoms
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January 2008 |
Effects of reagent rotational excitation on the H + CHD 3 → H 2 + CD 3 reaction: A seven dimensional time-dependent wave packet study
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October 2014 |
Evaluated Kinetic Data for Combustion Modeling: Supplement II
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September 2005 |
A quantum model Hamiltonian to treat reactions of the type X+YCZ3→XY+CZ3: Application to O(3P)+CH4→OH+CH3
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January 2000 |