Communication: An accurate full 15 dimensional permutationally invariant potential energy surface for the OH + CH 4 → H 2 O + CH 3 reaction

Li, Jun; Guo, Hua

doi:10.1063/1.4937570

Title: Communication: An accurate full 15 dimensional permutationally invariant potential energy surface for the OH + CH ₄ → H ₂ O + CH ₃ reaction

Authors:

Li, Jun ^[1]; Guo, Hua ^[2]

School of Chemistry and Chemical Engineering, Chongqing University, Chongqing 400044, China
Department of Chemistry and Chemical Biology, University of New Mexico, Albuquerque, New Mexico 87131, USA

Publication Date:: Mon Dec 14 00:00:00 EST 2015

Sponsoring Org.:: USDOE

OSTI Identifier:: 1228810

Grant/Contract Number:: FG02-05ER15694

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Journal of Chemical Physics

Additional Journal Information:: Journal Name: Journal of Chemical Physics Journal Volume: 143 Journal Issue: 22; Journal ID: ISSN 0021-9606

Publisher:: American Institute of Physics

Country of Publication:: United States

Language:: English

Citation Formats


                    Li, Jun, and Guo, Hua. Communication: An accurate full 15 dimensional permutationally invariant potential energy surface for the OH + CH 4 → H 2 O + CH 3 reaction.  United States: N. p., 2015. 
Web.  doi:10.1063/1.4937570.

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                    Li, Jun, & Guo, Hua. Communication: An accurate full 15 dimensional permutationally invariant potential energy surface for the OH + CH 4 → H 2 O + CH 3 reaction.  United States.  https://doi.org/10.1063/1.4937570

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                    Li, Jun, and Guo, Hua. Mon .  
"Communication: An accurate full 15 dimensional permutationally invariant potential energy surface for the OH + CH 4 → H 2 O + CH 3 reaction".  United States.  https://doi.org/10.1063/1.4937570.

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@article{osti_1228810,

  title        = {Communication: An accurate full 15 dimensional permutationally invariant potential energy surface for the OH + CH 4 → H 2 O + CH 3 reaction},

  author       = {Li, Jun and Guo, Hua},

  abstractNote = {},

  doi          = {10.1063/1.4937570},

  journal      = {Journal of Chemical Physics},

  number       = 22,

  volume       = 143,

  place        = {United States},

  year         = {Mon Dec 14 00:00:00 EST 2015},

  month        = {Mon Dec 14 00:00:00 EST 2015}

}

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Title: Communication: An accurate full 15 dimensional permutationally invariant potential energy surface for the OH + CH 4 → H 2 O + CH 3 reaction

Citation Formats

Simplified CCSD(T)-F12 methods: Theory and benchmarks journal, February 2009

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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

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

Permutation invariant polynomial neural network approach to fitting potential energy surfaces journal, August 2013

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A global potential energy surface for the H 2 + OH ↔ H 2 O + H reaction using neural networks journal, April 2013

Neural Networks in Chemical Reaction Dynamics January 2012

A simple and efficient CCSD(T)-F12 approximation journal, December 2007

A nine-dimensional ab initio global potential energy surface for the H 2 O + + H 2 → H 3 O + + H reaction journal, June 2014

Reflected Shock Tube Studies of High-Temperature Rate Constants for OH + CH 4 → CH 3 + H 2 O and CH 3 + NO 2 → CH 3 O + NO journal, March 2005

Activation of the CH stretching vibrations in CH[sub 4]–OH entrance channel complexes: Spectroscopy and dynamics journal, January 2001

Study of the Carbon-13 and Deuterium Kinetic Isotope Effects in the Cl and OH Reactions of CH 4 and CH 3 Cl journal, January 2006

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Quantum and quasi-classical dynamics of the OH + CO → H + CO 2 reaction on a new permutationally invariant neural network potential energy surface journal, January 2014

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Adiabatic Connection for Kinetics journal, June 2000

Ab Initio Study of Hydrogen Abstraction Reactions journal, June 1997

On the energy-dependence of the excitation functions of the H+CH4 and H+CD4 reactions journal, October 2015

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Six-dimensional and seven-dimensional quantum dynamics study of the OH + CH 4 → H 2 O + CH 3 reaction journal, October 2013

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Title: Communication: An accurate full 15 dimensional permutationally invariant potential energy surface for the OH + CH ₄ → H ₂ O + CH ₃ reaction

Simplified CCSD(T)-F12 methods: Theory and benchmarks
journal, February 2009

OH vibrational activation and decay dynamics of CH4–OH entrance channel complexes
journal, April 2000

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

A five-dimensional quantum scattering model for the type AB+XCD3⇌ABX+CD3 reaction in hyperspherical coordinates: Application to OH+CH4⇌H2O+CH3
journal, February 2001

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

Permutation invariant polynomial neural network approach to fitting potential energy surfaces
journal, August 2013

Molecular potential-energy surfaces for chemical reaction dynamics
journal, December 2002

A global potential energy surface for the H ₂ + OH ↔ H ₂ O + H reaction using neural networks
journal, April 2013

Neural Networks in Chemical Reaction Dynamics
January 2012

A simple and efficient CCSD(T)-F12 approximation
journal, December 2007

A nine-dimensional ab initio global potential energy surface for the H ₂ O ⁺ + H ₂ → H ₃ O ⁺ + H reaction
journal, June 2014

Reflected Shock Tube Studies of High-Temperature Rate Constants for OH + CH ₄ → CH ₃ + H ₂ O and CH ₃ + NO ₂ → CH ₃ O + NO
journal, March 2005

Activation of the CH stretching vibrations in CH[sub 4]–OH entrance channel complexes: Spectroscopy and dynamics
journal, January 2001

Study of the Carbon-13 and Deuterium Kinetic Isotope Effects in the Cl and OH Reactions of CH ₄ and CH ₃ Cl
journal, January 2006

Recrossing and Tunneling in the Kinetics Study of the OH + CH ₄ → H ₂ O + CH ₃ Reaction
journal, April 2015

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journal, January 2011

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journal, November 2013

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journal, December 2008

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journal, October 2005

Quantum and quasi-classical dynamics of the OH + CO → H + CO ₂ reaction on a new permutationally invariant neural network potential energy surface
journal, January 2014

Effects of reactant rotation on the dynamics of the OH + CH ₄ → H ₂ O + CH ₃ reaction: A six-dimensional study
journal, February 2014

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journal, February 2001

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journal, April 2000

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journal, June 2000

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journal, June 1997

On the energy-dependence of the excitation functions of the H+CH4 and H+CD4 reactions
journal, October 2015

Ab initio prediction of the barrier height for abstraction of H from CH ₄ by OH
journal, June 1993

Permutationally Invariant Polynomial Basis for Molecular Energy Surface Fitting via Monomial Symmetrization
journal, November 2009

Mode correlation of product pairs in the reaction OH+CD4→HOD+CD3
journal, April 2005

Quantum instanton calculation of rate constant for CH ₄ + OH → CH ₃ + H ₂ O reaction: Torsional anharmonicity and kinetic isotope effect
journal, December 2012

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journal, October 2013

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journal, November 2007

Communication: Full dimensional quantum rate coefficients and kinetic isotope effects from ring polymer molecular dynamics for a seven-atom reaction OH + CH ₄ → CH ₃ + H ₂ O
journal, June 2013

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journal, July 1993

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journal, June 2015

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journal, October 2005