Ab initio based potential energy surface and kinetics study of the OH + NH3 hydrogen abstraction reaction.

No abstract is available for this paper.

• Publication year

  2013

• Venue

  Journal of Chemical Physics

• Publication date

  2013-02-25

• Fields of study

  Medicine, Chemistry

• Identifiers
  DOI 10.1063/1.4792719PMID 23464149
• External record

  Open on Semantic Scholar

• Source metadata

  Semantic Scholar, PubMed

• No claims are published for this paper.

• No concepts are published for this paper.

• Analytical potential energy surface for the reaction with intermediate complexes NH3 + Cl → NH2 + HCl: Application to the kinetics study

  2012cited by this paper
• QCT and QM calculations of the Cl(2P) + NH3 reaction: influence of the reactant well on the dynamics.

  2012cited by this paper
• Quasi-classical trajectory study of the role of vibrational and translational energy in the Cl(2P) + NH3 reaction.

  2012cited by this paper
• Constructing Potential Energy Surfaces for Polyatomic Systems: Recent Progress and New Problems

  2012cited by this paper
• High-dimensional ab initio potential energy surfaces for reaction dynamics calculations.

  2011cited by this paper
• Reaction-path dynamics calculations of the Cl + NH(3) hydrogen abstraction reaction: the role of the intermediate complexes.

  2010cited by this paper
• Analytical potential energy surface and kinetics of the NH(3) + H --> NH(2) + H(2) hydrogen abstraction and the ammonia inversion reactions.

  2010cited by this paper
• Permutationally invariant potential energy surfaces in high dimensionality

  2009cited by this paper
• The DBH24/08 Database and Its Use to Assess Electronic Structure Model Chemistries for Chemical Reaction Barrier Heights.

  2009cited by this paper
• Theoretical studies on bimolecular reaction dynamics

  2008cited by this paper
• Computational chemistry of polyatomic reaction kinetics and dynamics: the quest for an accurate CH5 potential energy surface.

  2007cited by this paper
• Reduced dimensionality quantum dynamics of Cl + CH4 --> HCl + CH3 on an ab initio potential.

  2007cited by this paper
• Combined valence bond-molecular mechanics potential-energy surface and direct dynamics study of rate constants and kinetic isotope effects for the H + C2H6 reaction.

  2006cited by this paper
• An ab initio based global potential energy surface describing CH5+ --> CH3+ + H2.

  2006cited by this paper
• Statistical thermodynamics of bond torsional modes: tests of separable, almost-separable, and improved Pitzer-Gwinn approximations.

  2006cited by this paper
• Erratum: “Statistical thermodynamics of bond torsional modes” [J. Chem. Phys. 112, 1221 (2000), 121, 7036 (E) (2004)]

  2006cited by this paper
• Potential energy surface for the F(2P(3/2),2P(1/2)) + CH4 hydrogen abstraction reaction. kinetics and dynamics study.

  2005cited by this paper
• Erratum: “Statistical thermodynamics of bond torsional modes” [J. Chem. Phys. 112, 1221 (2000)]

  2004cited by this paper
• Evaluated kinetic and photochemical data for atmospheric chemistry: Volume I - gas phase reaxtions of Ox, HOx, NOx and SOx species

  2004cited by this paper
• Direct dynamics simulations

  2003cited by this paper
• Infrared chemiluminescence from water-forming reactions: Characterization of dynamics and mechanisms

  2003cited by this paper
• Theoretical Studies of the O( 3 P) + Methane Reaction

  2003cited by this paper
• Classical and quasiclassical spectral analysis of CH5+ using an ab initio potential energy surface

  2003cited by this paper
• Molecular potential-energy surfaces for chemical reaction dynamics

  2002cited by this paper
• New analytical potential energy surface for the CH4+H hydrogen abstraction reaction: Thermal rate constants and kinetic isotope effects

  2002cited by this paper
• Heats of formation and ionization energies of NHx, x=0–3

  2001cited by this paper
• Capability of LEP-Type Surfaces To Describe Noncollinear Reactions. 2. Polyatomic Systems

  2001cited by this paper
• High-resolution energy-selected study of the reaction NH3+ -> NH2 ++H: Accurate thermo chemistry for the NH2/NH2+ and NH3/NH3 + systems

  2001cited by this paper
• Capability of LEPS Surfaces to Describe the Kinetics and Dynamics of Non-Collinear Reactions

  2001cited by this paper
• Improved algorithm for corner-cutting tunneling calculations

  2001cited by this paper
• Potential energy surface for a seven-atom reaction. Thermal rate constants and kinetic isotope effects for CH4+OH

  2000cited by this paper
• Four-atom bimolecular reactions with relevance in environmental chemistry: Theoretical work

  2000cited by this paper
• Reaction-Path Dynamics Calculations of the NH3+ O(3P) Hydrogen Abstraction Reaction

  2000cited by this paper
• Statistical thermodynamics of bond torsional modes

  2000cited by this paper
• Potential energy surface, thermal, and state-selected rate coefficients, and kinetic isotope effects for Cl+CH4→HCl+CH3

  2000cited by this paper
• Direct Measurements of the Reaction NH2 + H2 → NH3 + H at Temperatures from 1360 to 2130 K

  2000cited by this paper
• Ab initio MO calculations for the reactions of NH2 with H2, H2O, NH3 and CH4: prediction of absolute rate constants and kinetic isotope effects

  1999cited by this paper
• Variational reaction path algorithm

  1998cited by this paper
• The calculation of kinetic isotope effects based on a single reaction path

  1998cited by this paper
• Reaction-Path Dynamics in Redundant Internal Coordinates

  1998cited by this paper
• Quantum scattering calculations on the NH3+OH→NH2+H2O reaction

  1996cited by this paper
• Reaction‐path potential and vibrational frequencies in terms of curvilinear internal coordinates

  1995cited by this paper
• THEORETICAL VALUES OF THE ENTHALPIES OF FORMATION OF THE NHX (X=1, 2, 3) COMPOUNDS. IMPORTANCE OF THE CORE-CORRELATION EFFECTS

  1995cited by this paper
• Dual-Level Reaction-Path Dynamics (the /// Approach to VTST with Semiclassical Tunneling). Application to OH + NH3 .fwdarw. H2O + NH2

  1995cited by this paper
• Classical trajectory studies of the reaction CH4+H→CH3+H2

  1995cited by this paper
• Theoretical rate constants: on the error cancellation using conventional transition-state theory and Wigner's tunnelling correction

  1994cited by this paper
• Analysis of certain factors in the direct dynamics method: Variational rate constant of the NH3+OH?N

  1994cited by this paper
• Molecular Potential Energy Surfaces by Interpolation

  1994cited by this paper
• Molecular modeling of the kinetic isotope effect for the [1,5]-sigmatropic rearrangement of cis-1,3-pentadiene

  1993cited by this paper
• Computational study of addition and abstraction reactions between hydroxyl radical and dimethyl sulfide: a difficult case

  1993cited by this paper
• Theoretical Thermochemistry and Kinetics of Some Hydrogen Abstraction Reactions On Nitrogen

  1993cited by this paper
• Interpolated variational transition state theory and tunneling calculations of the rate constant of the reaction OH+CH4 at 223–2400 K

  1993cited by this paper
• Ab initio study of the NH3 + OH reaction

  1992cited by this paper
• Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions

  1992cited by this paper
• A simple approximation for the vibrational partition function of a hindered internal rotation

  1991cited by this paper
• Chemical Kinetic Data Sheets for High‐Temperature Reactions. Part II

  1991cited by this paper
• A centrifugal-sudden distorted wave study of the Cl+HCl→ClH+Cl reaction using a tight-bend potential energy surface

  1990cited by this paper
• Kinetics of the reaction OH + NH3 in the range 273-433 K.

  1990cited by this paper
• On evaluating the reaction path Hamiltonian

  1988cited by this paper
• A comparative study of potential energy surfaces for CH3+H2↔CH4+H

  1987cited by this paper
• A new potential energy surface for the CH3+H2↔CH4+H reaction: Calibration and calculations of rate constants and kinetic isotope effects by variational transition state theory and semiclassical tunneling calculations

  1987cited by this paper
• The rate constants of the elementary reactions of NH3 with O and OH

  1986cited by this paper
• Kinetics of the reaction hydroxyl + ammonia

  1986cited by this paper
• High temperature measurements of the rate of the reaction of OH with NH3

  1985cited by this paper
• Thermodynamic Properties of Key Organic Oxygen Compounds in the Carbon Range C1 to C4. Part 1. Properties of Condensed Phases

  1985cited by this paper
• Étude théorique des réactions d'abstraction d'hydrogène, avec R, X≡H, CH3, NH2,OH et F

  1985cited by this paper
• Absolute rate constants for the reaction of hydroxyl radicals with ammonia from 297 to 364 K

  1984cited by this paper
• High temperature study of the reactions of O and OH with NH3

  1984cited by this paper
• Conversion of fixed nitrogen to N2 in rich combustion

  1981cited by this paper
• Rate constant for the reaction NH3 + OH → NH2 + H2O over a wide temperature range

  1980cited by this paper
• Generalized transition state theory. Bond energy-bond order method for canonical variational calculations with application to hydrogen atom transfer reactions

  1979cited by this paper
• Theoretical study of the O(D) + H2(Sg ) reactive quenching process

  1976cited by this paper
• Rate constants for the reactions OH+H2S→H2O+SH and OH+NH3 →H2O+NH2 over the temperature range 297–427 °K

  1976cited by this paper
• Theoretical investigations of the reaction dynamics of polyatomic systems: Chemistry of the hot atom (T* + CH4) and (T* + CD4) systems

  1974cited by this paper
• Energy-dependent cross sections for the tritium-methane hot atom reactions

  1973cited by this paper
• JANAF thermochemical tables

  1966cited by this paper
• Energy Levels and Thermodynamic Functions for Molecules with Internal Rotation: II. Unsymmetrical Tops Attached to a Rigid Frame

  1946cited by this paper
• Energy Levels and Thermodynamic Functions for Molecules with Internal Rotation I. Rigid Frame with Attached Tops

  1942cited by this paper

• Atmospheric Oxidation of NH3, HNO3 and NH3···HNO3 by OH, NH2, and NO3 Radicals. The Effect of Water Vapor

  2026cites this paper
• A detailed kinetic mechanism for ammonia combustion informed by DFT calculations

  2026cites this paper
• Direct measurement of the NH3+OH reaction rate behind incident and reflected shock waves

  2025cites this paper
• Progress in modeling hydrogen assisted ammonia oxidation with new experiments and a further reconciliation of the NH3 + OH rate constant

  2025cites this paper
• Kinetic Study on the Reactions of NH3 Oxidation and NO Formation in NH3/CH4 Combustion

  2025cites this paper
• The combustion chemistry of ammonia and ammonia/hydrogen mixtures: A comprehensive chemical kinetic modeling study

  2024cites this paper
• High-level ab initio characterization of the OH + CH3NH2 reaction.

  2024cites this paper
• Ab initio based potential energy surface and kinetic studies of the H + HCF3 reaction

  2024cites this paper
• Caracal: A Versatile Ring Polymer Molecular Dynamics Simulation Package.

  2023cites this paper
• Current Status of the X + C2H6 [X ≡ H, F(2P), Cl(2P), O(3P), OH] Hydrogen Abstraction Reactions: A Theoretical Review

  2022cites this paper
• An evaluation for geometries, formation enthalpies, and dissociation energies of diatomic and triatomic (C, H, N, O), NO3, and HNO3 molecules from the PAW DFT method with PBE and optB88-vdW functionals

  2022cites this paper
• Effect of (H2O)n (n = 0–3, 13) on the NH3 + OH reaction in the gas and liquid phases

  2022cites this paper
• Gas-Phase Reactivity of OH Radicals With Ammonia (NH3) and Methylamine (CH3NH2) at Around 22 K

  2022cites this paper
• Quantum calculations of the photoelectron spectra of the OH-·NH3 anion: implications for OH + NH3 → H2O + NH2 reaction dynamics.

  2021cites this paper
• Oxidation mechanism of ammonia in water clusters

  2021cites this paper
• Quasi-Classical Trajectory Study of the CN + NH3 Reaction Based on a Global Potential Energy Surface

  2021cites this paper
• Effect of water and ammonia on the HO + NH3 → NH2 + H2O reaction in troposphere: Competition between single and double hydrogen atom transfer pathways

  2020cites this paper
• Rethinking the description of water product in polyatomic OH/OD + XH (X ≡ D, Br, NH2 and GeH3) reactions: theory/experimental comparison

  2020cites this paper
• Progress and Prospective of Nitrogen-Based Alternative Fuels.

  2020cites this paper
• Molecular Dynamics Simulations on Relaxed Reduced-Dimensional Potential Energy Surfaces.

  2019cites this paper
• A new class of reaction path based potential energy surfaces enabling accurate black box chemical rate constant calculations.

  2019cites this paper
• F(2P) + C2H6 → HF + C2H5 kinetics study based on a new analytical potential energy surface.

  2018cites this paper
• Variational transition state theory: theoretical framework and recent developments.

  2017cites this paper
• Kinetics study of the CN + CH4 hydrogen abstraction reaction based on a new ab initio analytical full-dimensional potential energy surface.

  2017cites this paper
• Exploring the reaction channels between arsine and the hydroxyl radical

  2017cites this paper
• Grain Surface Models and Data for Astrochemistry

  2017cites this paper
• High-level theoretical study of the reaction between hydroxyl and ammonia: Accurate rate constants from 200 to 2500 K.

  2017cites this paper
• Theoretical Studies on Reactions of OH with H2SO4…NH3 Complex and NH2 with H2SO4 in the Presence of Water

  2016cites this paper
• Theoretical study on the mechanism and kinetics of atmospheric reactions CnH2n+2 + NH2 (n = 1–3)

  2015cites this paper
• Quasi-classical trajectory study of the water vibrational distribution for the polyatomic OH/OD + NH3 reactions: Comparison with experiment

  2015cites this paper
• Atmospheric formation of the NO3 radical from gas-phase reaction of HNO3 acid with the NH2 radical: proton-coupled electron-transfer versus hydrogen atom transfer mechanisms.

  2014cites this paper
• Unexpected reactivity of amidogen radical in the gas phase degradation of nitric acid.

  2014cites this paper
• Theoretical study on the mechanism and kinetics of atmospheric reactions NH2OH + OOH and NH2CH3 + OOH

  2014cites this paper
• Dynamics study of the OH + NH3 hydrogen abstraction reaction using QCT calculations based on an analytical potential energy surface.

  2013cites this paper
• Bond and mode selectivity in the OH + NH2D reaction: a quasi-classical trajectory calculation.

  2013cites this paper
• Role of vibrational and translational energy in the OH + NH3 reaction: a quasi-classical trajectory study.

  2013cites this paper