A quantum model Hamiltonian to treat reactions of the type X+YCZ(3)-> XY+CZ(3): Application to O(P-3)+CH4 -> OH+CH3

A quantum model Hamiltonian to treat reactions of the type X+YCZ(3)-> XY+CZ(3): Application to O(P-3)+CH4 -> OH+CH3

In this paper we present a model Hamiltonian to treat the dynamics of reactions of the general type X+YCZ3→XY+CZ3, where the CZ3 group has C3v symmetry. The main assumption of the model is that CZ3 maintains its symmetry during the reaction. The Hamiltonian we derive can be used as the starting poin...

Detaylı Bibliyografya
Asıl Yazarlar:	Palma, J, Clary, D
Materyal Türü:	Journal article
Dil:	English
Baskı/Yayın Bilgisi:	2000

Benzer Materyaller

Quantum dynamics of the O(P-3)+CH4 -> CH3+OH reaction
Yazar:: Clary, D
Baskı/Yayın Bilgisi: (1999)

The effect of the symmetric and asymmetric stretching vibrations of CH4 on the O(P-3)+CH4 -> OH+CH3 reaction
Yazar:: Palma, J, ve diğerleri
Baskı/Yayın Bilgisi: (2000)

A simplified reduced-dimensionality study to treat reactions of the type X+CZ(3)Y -> XY+CZ(3)
Yazar:: Kerkeni, B, ve diğerleri
Baskı/Yayın Bilgisi: (2003)

Quantum dynamics of the Walden inversion reaction Cl-+CH3Cl->ClCH3+Cl-
Yazar:: Clary, D, ve diğerleri
Baskı/Yayın Bilgisi: (1997)

Application of One-Dimensional Semiclassical Transition State Theory to the CH3OH+H -> CH2OH/CH3O+H2 Reactions
Yazar:: Shan, X, ve diğerleri
Baskı/Yayın Bilgisi: (2018)

Reduced dimensionality quantum dynamics of the polyatomic reaction CH3 + CH4 -> CH4 + CH3 on an ab initio surface
Yazar:: Remmert, S, ve diğerleri
Baskı/Yayın Bilgisi: (2009)

Quantum scattering calculations on the S(N)2 reaction Cl-+CH3Br -> ClCH3+Br-
Yazar:: Schmatz, S, ve diğerleri
Baskı/Yayın Bilgisi: (1999)

The effect of the symmetric and asymmetric stretching vibrations on the CH3D+O(P-3)-> CH3+OD reaction
Yazar:: Palma, J, ve diğerleri
Baskı/Yayın Bilgisi: (2002)

Quantum dynamics calculations of the Mu+CH4 -> MuH+CH3 reaction rate constants
Yazar:: Kerkeni, B, ve diğerleri
Baskı/Yayın Bilgisi: (2006)

Quantum-mechanical study of the resonances of the S(N)2 reaction Cl-+CH3Cl -> ClCH3+Cl-
Yazar:: Hernandez, M, ve diğerleri
Baskı/Yayın Bilgisi: (1999)

Reduced dimensionality quantum dynamics of CH3 + CH4 --> CH4 + CH3: symmetric hydrogen exchange on an Ab initio potential.
Yazar:: Remmert, S, ve diğerleri
Baskı/Yayın Bilgisi: (2009)

The effect of the symmetric and asymmetric stretching vibrations of CH4 on the O(3P) + CH4 → OH + CH3 reaction
Yazar:: Palma, J, ve diğerleri
Baskı/Yayın Bilgisi: (2000)

Reduced dimensionality quantum dynamics of Cl + CH4 --> HCl + CH3 on an ab initio potential.
Yazar:: Banks, S, ve diğerleri
Baskı/Yayın Bilgisi: (2007)

Rate constants for the CH4+H -> CH3+H-2 reaction calculated with a generalized reduced-dimensionality method
Yazar:: Palma, J, ve diğerleri
Baskı/Yayın Bilgisi: (2002)

QUANTUM SCATTERING CALCULATIONS ON THE CH4+OH-]CH3+H2O REACTION
Yazar:: Nyman, G, ve diğerleri
Baskı/Yayın Bilgisi: (1994)

Ab initio rate constants from hyperspherical quantum scattering: application to H + CH4 --> H2 + CH3.
Yazar:: Kerkeni, B, ve diğerleri
Baskı/Yayın Bilgisi: (2004)

Chemical reaction surface vibrational frequencies evaluated in curvilinear internal coordinates: Application to H + CH(4) <==> H(2) + CH(3).
Yazar:: Banks, S, ve diğerleri
Baskı/Yayın Bilgisi: (2009)

Imaging photon-initiated reactions: a study of the Cl(2P(3/2))+CH4-->HCl+CH3 reaction.
Yazar:: Bass, M, ve diğerleri
Baskı/Yayın Bilgisi: (2005)

Kinetic isotope effects in the reactions of D atoms with CH4, C2H6, and CH3OH: Quantum dynamics calculations
Yazar:: Kerkeni, B, ve diğerleri
Baskı/Yayın Bilgisi: (2004)

Quantum-mechanical calculations on termolecular association reactions XY+Z+M -> XYZ+M: Application to ozone formation
Yazar:: Charlo, D, ve diğerleri
Baskı/Yayın Bilgisi: (2002)

WATER-SOLUBLE, ZERO-VALENT, PLATINUM-P(CH2OH)3 PALLADIUM-P(CH2OH)3 AND NICKEL-P(CH2OH)3 COMPLEXES - CATALYSTS FOR THE ADDITION OF PH3 TO CH2O
Yazar:: Harrison, K, ve diğerleri
Baskı/Yayın Bilgisi: (1989)

Quasiclassical trajectory study of the reaction H-2+OH->H2O+H: Comparison with quantum results
Yazar:: Palma, J, ve diğerleri
Baskı/Yayın Bilgisi: (1997)

Tunnelling and the kinetic isotope effect in CH3 + CH4 → CH4 + CH3: An application of semiclassical transition state theory
Yazar:: Burd, T, ve diğerleri
Baskı/Yayın Bilgisi: (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.
Yazar:: Banks, S, ve diğerleri
Baskı/Yayın Bilgisi: (2009)

PRODUCT STATE-RESOLVED STEREODYNAMICS OF THE REACTION O(D-1)+CH4-]OH+CH3
Yazar:: Brouard, M, ve diğerleri
Baskı/Yayın Bilgisi: (1995)

Improving reduced dimensionality quantum reaction dynamics with a generalized transition state. Application to CH4+O(P-3)
Yazar:: Palma, J, ve diğerleri
Baskı/Yayın Bilgisi: (2001)

Quantum scattering study of the abstraction reactions of H atoms from CH3NH2
Yazar:: Kerkeni, B, ve diğerleri
Baskı/Yayın Bilgisi: (2007)

Effect of ammonia and water molecule on OH + CH3OH reaction under tropospheric condition
Yazar:: Mohamad Akbar Ali, ve diğerleri
Baskı/Yayın Bilgisi: (2021-06-01)

Crystal structure of erythro-2-hydroxy-3-phenylbutyric acid, C6H5CH(CH3)CH(OH)COOH
Yazar:: Ludwig R., ve diğerleri
Baskı/Yayın Bilgisi: (2002-12-01)

Crystal structure of erythro-2-hydroxy-3-phenylbutyric acid, C6H5CH(CH3)CH(OH)COOH
Yazar:: Ludwig R., ve diğerleri
Baskı/Yayın Bilgisi: (2002-12-01)

Studies on the magnetic property of μ3-oxotriiron(III) complex [Fe3O(OBz)6(CH3OH)3](NO3)(CH3OH)2 (HOBz-Benzoic acid)
Yazar:: Wang, Guoxiong, ve diğerleri
Baskı/Yayın Bilgisi: (2012)

Determination of the Branching Ratio of CH3OH + OH Reaction on Water Ice Surface at 10 K
Yazar:: Atsuki Ishibashi, ve diğerleri
Baskı/Yayın Bilgisi: (2023-01-01)

Ring Polymer Molecular Dynamics Calculations of Thermal Rate Constants for the O([superscript 3]P) + CH[subscript 4] → OH + CH[subscript 3] Reaction: Contributions of Quantum Effects
Yazar:: Li, Yongle, ve diğerleri
Baskı/Yayın Bilgisi: (2014)

Kinetic Modeling of Series Reaction CH4-CH3OH-DME with CuO-ZnO/-Al2O3 Catalyst
Yazar:: Achmad Chumaidi, ve diğerleri
Baskı/Yayın Bilgisi: (2018-06-01)

EXPERIMENTAL AND RRKM MODELING STUDY OF THE CH3+H AND CH3+D REACTIONS
Yazar:: Brouard, M, ve diğerleri
Baskı/Yayın Bilgisi: (1989)

Ab Initio rate constants from hyperspherical quantum scattering: Application to H+C2H6 and H+CH3OH
Yazar:: Kerkenl, B, ve diğerleri
Baskı/Yayın Bilgisi: (2004)

Ab initio rate constants from hyperspherical quantum scattering: application to H+C2H6 and H+CH3OH.
Yazar:: Kerkeni, B, ve diğerleri
Baskı/Yayın Bilgisi: (2004)

Quantum stereodynamics of four-atom reactions: theory and application to H(2)+OH <-> H(2)O+H
Yazar:: Miranda, d, ve diğerleri
Baskı/Yayın Bilgisi: (1999)

Effects of reactant rotation on the dynamics of the OH + CH4 → H2O + CH3 reaction : a six-dimensional study
Yazar:: Song, Hongwei, ve diğerleri
Baskı/Yayın Bilgisi: (2014)

CH<sub>3</sub>OH<sup>•+</sup> + CH<sub>4</sub> Reaction: Mechanistic Insights and Reaction Rates for Astrochemical and Atmospheric Environments
Yazar:: Mauro Satta, ve diğerleri
Baskı/Yayın Bilgisi: (2025-02-01)