Ab initio rate constants from hyperspherical quantum scattering: application to H + CH4 --> H2 + CH3.

Ab initio rate constants from hyperspherical quantum scattering: application to H + CH4 --> H2 + CH3.

A general and practical procedure is described for calculating rate constants for chemical reactions using a minimal number of ab initio calculations and quantum-dynamical computations. The method exploits a smooth interpolating functional developed in the hyperspherical representation. This functio...

書誌詳細
主要な著者:	Kerkeni, B, Clary, D
フォーマット:	Journal article
言語:	English
出版事項:	2004

類似資料

Ab initio rate constants from hyperspherical quantum scattering: application to H+C2H6 and H+CH3OH.
著者:: Kerkeni, B, 等
出版事項: (2004)

Ab Initio rate constants from hyperspherical quantum scattering: Application to H+C2H6 and H+CH3OH
著者:: Kerkenl, B, 等
出版事項: (2004)

Quantum dynamics calculations of the Mu+CH4 -> MuH+CH3 reaction rate constants
著者:: Kerkeni, B, 等
出版事項: (2006)

Reduced dimensionality quantum dynamics of the polyatomic reaction CH3 + CH4 -> CH4 + CH3 on an ab initio surface
著者:: Remmert, S, 等
出版事項: (2009)

Reduced dimensionality quantum dynamics of Cl + CH4 --> HCl + CH3 on an ab initio potential.
著者:: Banks, S, 等
出版事項: (2007)

Reduced dimensionality quantum dynamics of CH3 + CH4 --> CH4 + CH3: symmetric hydrogen exchange on an Ab initio potential.
著者:: Remmert, S, 等
出版事項: (2009)

Rate constants for the CH4+H -> CH3+H-2 reaction calculated with a generalized reduced-dimensionality method
著者:: Palma, J, 等
出版事項: (2002)

Quantum scattering study of the abstraction reactions of H atoms from CH3NH2
著者:: Kerkeni, B, 等
出版事項: (2007)

QUANTUM SCATTERING CALCULATIONS ON THE CH4+OH-]CH3+H2O REACTION
著者:: Nyman, G, 等
出版事項: (1994)

Kinetic isotope effects in the reactions of D atoms with CH4, C2H6, and CH3OH: Quantum dynamics calculations
著者:: Kerkeni, B, 等
出版事項: (2004)

Reduced dimensionality spin-orbit dynamics of CH3 + HCl ⇌ CH4 + Cl on ab initio surfaces.
著者:: Remmert, S, 等
出版事項: (2011)

Quantum dynamics of the O(P-3)+CH4 -> CH3+OH reaction
著者:: Clary, D
出版事項: (1999)

Quantum scattering calculations on the S(N)2 reaction Cl-+CH3Br -> ClCH3+Br-
著者:: Schmatz, S, 等
出版事項: (1999)

APPLICATION OF HYPERSPHERICAL COORDINATES TO 4-ATOM REACTIVE SCATTERING - H-2+CN-]H+HCN
著者:: Brooks, A, 等
出版事項: (1990)

Chemical reaction surface vibrational frequencies evaluated in curvilinear internal coordinates: Application to H + CH(4) <==> H(2) + CH(3).
著者:: Banks, S, 等
出版事項: (2009)

Application of One-Dimensional Semiclassical Transition State Theory to the CH3OH+H -> CH2OH/CH3O+H2 Reactions
著者:: Shan, X, 等
出版事項: (2018)

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.
著者:: Banks, S, 等
出版事項: (2009)

Quantum reactive scattering of H + hydrocarbon reactions.
著者:: Kerkeni, B, 等
出版事項: (2006)

Quantum theory of four-atom reactions using arrangement channel hyperspherical coordinates: Formulation and application to OH+H-2<->H2O+H
著者:: Pogrebnya, S, 等
出版事項: (1997)

The effect of the symmetric and asymmetric stretching vibrations of CH4 on the O(P-3)+CH4 -> OH+CH3 reaction
著者:: Palma, J, 等
出版事項: (2000)

Quantum dynamics of the Walden inversion reaction Cl-+CH3Cl->ClCH3+Cl-
著者:: Clary, D, 等
出版事項: (1997)

A quantum model Hamiltonian to treat reactions of the type X+YCZ(3)-> XY+CZ(3): Application to O(P-3)+CH4 -> OH+CH3
著者:: Palma, J, 等
出版事項: (2000)

Ab initio calculations with non-symmetrized hyperspherical harmonics for realistic NN potential models
著者:: Deflorian Sergio, 等
出版事項: (2014-03-01)

Quantum-mechanical study of the resonances of the S(N)2 reaction Cl-+CH3Cl -> ClCH3+Cl-
著者:: Hernandez, M, 等
出版事項: (1999)

The effect of the torsional and stretching vibrations of C2H6 on the H + C2H6 --> H2 + C2H5 reaction.
著者:: Kerkeni, B, 等
出版事項: (2005)

Ab initio simulation of molecular beam experiments for the F+H-2->HF+H reaction
著者:: Aoiz, F, 等
出版事項: (1997)

Properties of a-C:H films deposited in CH4 H2 and CH4he DC plasma
著者:: Awang, R., 等
出版事項: (2009)

ASSIGNMENT OF AN ELECTRONIC SPECTRUM OF Zn(CH3)2 + VIA AB INITIO CALCULATIONS
著者:: Fang, Eric, 等
出版事項: (1994-07-01)

Tunnelling and the kinetic isotope effect in CH3 + CH4 → CH4 + CH3: An application of semiclassical transition state theory
著者:: Burd, T, 等
出版事項: (2018)

The dynamics of the reaction OH+D-2->HOD+D: Crossed beam experiments and quantum mechanical scattering calculations on ab initio potential energy surfaces
著者:: Alagia, M, 等
出版事項: (1996)

Bimolecular reaction rates from ring polymer molecular dynamics: application to H + CH4 → H2 + CH3.
著者:: Suleimanov, Y, 等
出版事項: (2011)

Elucidations of electronic and optical properties of the w‐ZnCh (Ch=O, S and Se) compounds: Insights from Ab‐initio calculations and spectroscopy measurements
著者:: Mohamed Salah Halati, 等
出版事項: (2024-12-01)

The effect of the symmetric and asymmetric stretching vibrations on the CH3D+O(P-3)-> CH3+OD reaction
著者:: Palma, J, 等
出版事項: (2002)

The effect of the symmetric and asymmetric stretching vibrations of CH4 on the O(3P) + CH4 → OH + CH3 reaction
著者:: Palma, J, 等
出版事項: (2000)

Ab Initio Few-Mode Theory for Quantum Potential Scattering Problems
著者:: Dominik Lentrodt, 等
出版事項: (2020-01-01)

Quantum dynamics study of the Langmuir-Hinshelwood H+H recombination mechanism and H-2 formation on a graphene model surface
著者:: Kerkeni, B, 等
出版事項: (2007)

Rates of the reaction C2H3+H-2 -> C2H4+H
著者:: Tautermann, C, 等
出版事項: (2006)

Quantum free energies of the conformers of glycine on an ab initio potential energy surface
著者:: Miller, T, 等
出版事項: (2004)

Ab Initio Molecular Dynamics Investigation of CH4/CO2 Adsorption on Calcite: Improving the Enhanced Gas Recovery Process
著者:: Giuliano Carchini, 等
出版事項: (2020-11-01)

Quantum dynamics and kinetics of the abstraction reactions by H atoms of primary and secondary hydrogens in C3H8
著者:: Kerkeni, B, 等
出版事項: (2005)