Quantum effects in the abstraction reaction by H atoms of primary and secondary hydrogens in n-C4H10: a test of a new potential energy surface construction method.

Quantum effects in the abstraction reaction by H atoms of primary and secondary hydrogens in n-C4H10: a test of a new potential energy surface construction method.

Recently, von Horsten et al. suggested an efficient method to construct two dimensional potential energy surfaces (PESs) for use in quantum scattering simulations, in which they utilised the minimum energy path (MEP) and assumed harmonic behaviour of the PES near the MEP. In the same paper, the auth...

Descripció completa

Dades bibliogràfiques
Autors principals:	Shan, X, Clary, D
Format:	Journal article
Idioma:	English
Publicat:	2013

Ítems similars

Quantum dynamics and kinetics of the abstraction reactions by H atoms of primary and secondary hydrogens in C3H8
per: Kerkeni, B, et al.
Publicat: (2005)

Quantum dynamics of the abstraction reaction of H with cyclopropane.
per: Shan, X, et al.
Publicat: (2014)

Quantum scattering study of the abstraction reactions of H atoms from CH3NH2
per: Kerkeni, B, et al.
Publicat: (2007)

An investigation of one- versus two-dimensional semiclassical transition state theory for H atom abstraction and exchange reactions
per: Greene, S, et al.
Publicat: (2016)

QUANTUM REACTIVE SCATTERING OF 4-ATOM REACTIONS WITH NONLINEAR GEOMETRY - OH+H-2-]H2O+H
per: Clary, D
Publicat: (1991)

Quantum stereodynamics of four-atom reactions: theory and application to H(2)+OH <-> H(2)O+H
per: Miranda, d, et al.
Publicat: (1999)

A reduced dimensionality quantum mechanical study of the H + HCF3 ↔ H2 + CF3 reaction.
per: Shan, X, et al.
Publicat: (2013)

BOND-SELECTED REACTION OF HOD WITH H-ATOMS
per: Clary, D
Publicat: (1992)

EXCHANGE-REACTIONS OF HYDROGEN HALIDES WITH HYDROGENIC ATOMS
per: Clary, D
Publicat: (1982)

Quantum theory of four-atom reactions using arrangement channel hyperspherical coordinates: Formulation and application to OH+H-2<->H2O+H
per: Pogrebnya, S, et al.
Publicat: (1997)

Quantum reactive scattering of H + hydrocarbon reactions.
per: Kerkeni, B, et al.
Publicat: (2006)

QUANTUM-THEORY OF PLANAR 4-ATOM REACTIONS
per: Echave, J, et al.
Publicat: (1994)

Quantum dynamical stereochemistry of atom-diatom reactions
per: deMiranda, M, et al.
Publicat: (1997)

QUANTAL SUDDEN CALCULATIONS ON THE EXCHANGE-REACTIONS OF VIBRATIONALLY EXCITED HBR (V=1) WITH H-ATOM AND D-ATOM IN 3 DIMENSIONS
per: Clary, D
Publicat: (1983)

Kinetic isotope effects in the reactions of D atoms with CH4, C2H6, and CH3OH: Quantum dynamics calculations
per: Kerkeni, B, et al.
Publicat: (2004)

Quasiclassical trajectory study of the reaction H-2+OH->H2O+H: Comparison with quantum results
per: Palma, J, et al.
Publicat: (1997)

An improved treatment of spectator mode vibrations in reduced dimensional quantum dynamics: application to the hydrogen abstraction reactions mu + CH4, H + CH4, D + CH4, and CH3 + CH4.
per: Banks, S, et al.
Publicat: (2009)

Oxidation of norbornadiene: Theoretical investigation on H-atom abstraction and related radical decomposition reactions
per: Jintao Chen, et al.
Publicat: (2023-03-01)

New potential energy function for four-atom reactions. Application to OH+H(2)
per: de Aspuru, G, et al.
Publicat: (1998)

QUANTUM SCATTERING CALCULATIONS ON THE OH+H2(V=0,1), OH+D2, AND OD+H-2 REACTIONS
per: Clary, D
Publicat: (1992)

QUANTUM AND QUASI-CLASSICAL CALCULATIONS ON THE OH+CO-]CO2+H REACTION
per: Clary, D, et al.
Publicat: (1993)

Quantum scattering and quasi-classical trajectory calculations for the H(2)+OH reversible arrow H(2)O+H reaction on a new potential surface
per: Pogrebnya, S, et al.
Publicat: (2000)

Establishing Thermodynamic Graphs of Nitrogenous Radical Cations Abstracting Hydrogen Atoms and Their Applications in Photoredox Reactions
per: Xia Zhao, et al.
Publicat: (2025-01-01)

Thermodynamic H‑Abstraction Abilities of Nitrogen Centered Radical Cations as Potential Hydrogen Atom Transfer Catalysts in Y–H Bond Functionalization
per: Xia Zhao, et al.
Publicat: (2024-06-01)

Application of One-Dimensional Semiclassical Transition State Theory to the CH3OH+H -> CH2OH/CH3O+H2 Reactions
per: Shan, X, et al.
Publicat: (2018)

Presolvated Electron Reactions with Methyl Acetoacetate: Electron Localization, Proton-Deuteron Exchange, and H-Atom Abstraction
per: Alex Petrovici, et al.
Publicat: (2014-09-01)

QUANTUM SCATTERING CALCULATIONS ON THE CH4+OH-]CH3+H2O REACTION
per: Nyman, G, et al.
Publicat: (1994)

COUPLED-CHANNEL CALCULATIONS ON ROVIBRATIONAL EXCITATION OF H2O IN COLLISIONS WITH H-ATOMS
per: Bissonnette, C, et al.
Publicat: (1993)

CLOSE-COUPLING CALCULATIONS ON THE H + BRH-]HBR + H REACTION IN 3 DIMENSIONS
per: Clary, D
Publicat: (1985)

QUANTUM AND QUASICLASSICAL STUDY OF THE COLLINEAR REACTION O(3P)+H2-]OH+H USING A LEPS AND FITTED ABINITIO POTENTIAL-ENERGY SURFACE
per: Clary, D, et al.
Publicat: (1979)

APPLICATION OF HYPERSPHERICAL COORDINATES TO 4-ATOM REACTIVE SCATTERING - H-2+CN-]H+HCN
per: Brooks, A, et al.
Publicat: (1990)

Quantum dynamics study of the Langmuir-Hinshelwood H+H recombination mechanism and H-2 formation on a graphene model surface
per: Kerkeni, B, et al.
Publicat: (2007)

QUANTUM DYNAMICAL EXAMINATION OF SURPRISAL THEORY FOR 3-DIMENSIONAL HYDROGEN-EXCHANGE REACTION
per: Clary, D, et al.
Publicat: (1978)

Probing the Thermochemistry Properties and Rate Kinetics of Trimethyl Phosphate (TMP): An H‑Atom Abstraction (HAA) Reactions Perspective
per: Frederick Nii Ofei Bruce, et al.
Publicat: (2023-12-01)

Theoretical Study of an Undisclosed Reaction Class: Direct H-Atom Abstraction from Allylic Radicals by Molecular Oxygen
per: Yang Li, et al.
Publicat: (2021-05-01)

Heterocycle synthesis by hydrogen atom abstraction and cyclisation.
per: Robertson, J, et al.
Publicat: (1998)

4-ATOM REACTION DYNAMICS
per: Clary, D
Publicat: (1994)

Four-atom reaction dynamics
per: Clary, D
Publicat: (1994)

Rates of the reaction C2H3+H-2 -> C2H4+H
per: Tautermann, C, et al.
Publicat: (2006)

Confined hydrogen atom: endohedrals H@C36 and H@C60
per: H Olivares-Pilón, et al.
Publicat: (2023-01-01)