Quasiclassical trajectory study of the reaction H+CH4(nu3 = 0,1)-->CH3+H2 using a new ab initio potential energy surface.
about
Depression of reactivity by the collision energy in the single barrier H + CD4 -> HD + CD3 reactionTheoretical studies on bimolecular reaction dynamics.Quasiclassical trajectory study of H+SiH4 reactions in full-dimensionality reveals atomic-level mechanisms.Neural network based coupled diabatic potential energy surfaces for reactive scattering.Quasi-classical trajectory studies on the full-dimensional accurate potential energy surface for the OH + H2O = H2O + OH reaction.Methane dissociation on Pt(111): Searching for a specific reaction parameter density functional.A seven-degree-of-freedom, time-dependent quantum dynamics study on the energy efficiency in surmounting the central energy barrier of the OH + CH3 → O + CH4 reaction.Quasiclassical trajectory study of the SiH(4)+H-->SiH(3)+H(2) reaction on a global ab initio potential energy surface.Theoretical study of the dynamics of the H+CH4 and H+C2H6 reactions using a specific-reaction-parameter semiempirical Hamiltonian.Rate coefficients and kinetic isotope effects of the X + CH4 → CH3 + HX (X = H, D, Mu) reactions from ring polymer molecular dynamics.Coupled potential energy surface for the F(2P)+CH4→HF+CH3 entrance channel and quantum dynamics of the CH4·F- photodetachment.Recent advances in quantum scattering calculations on polyatomic bimolecular reactions.Mode specific dynamics of the H2 + CH3 → H + CH4 reaction studied using quasi-classical trajectory and eight-dimensional quantum dynamics methods.Correlation functions for fully or partially state-resolved reactive scattering calculations.An eight-dimensional quantum mechanical Hamiltonian for X + YCZ3 system and its applications to H + CH4 reaction.Accurate ab initio potential energy surface, dynamics, and thermochemistry of the F+CH4-->HF+CH3 reaction.Fast Shepard interpolation on graphics processing units: potential energy surfaces and dynamics for H + CH4 → H2 + CH3.Rate constants for the slow Mu + propane abstraction reaction at 300 K by diamagnetic RF resonance.Chemical reaction surface vibrational frequencies evaluated in curvilinear internal coordinates: Application to H + CH(4) <==> H(2) + CH(3).Full-dimensional and reduced-dimensional calculations of initial state-selected reaction probabilities studying the H + CH4 → H2 + CH3 reaction on a neural network PES.Large-amplitude quantum mechanics in polyatomic hydrides. II. A particle-on-a-sphere model for XHn (n=4,5)Kinetic and dynamic studies of the Cl(2Pu) + H2O(X̃1A1) → HCl(X̃1Σ+) + OH(X̃2Π) reaction on an ab initio based full-dimensional global potential energy surface of the ground electronic state of ClH2OConstructing Potential Energy Surfaces for Polyatomic Systems: Recent Progress and New ProblemsAn improved treatment of spectator mode vibrations in reduced dimensional quantum dynamics: Application to the hydrogen abstraction reactions μ+CH4, H+CH4, D+CH4, and CH3+CH4
P2860
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P2860
Quasiclassical trajectory study of the reaction H+CH4(nu3 = 0,1)-->CH3+H2 using a new ab initio potential energy surface.
description
2006 nî lūn-bûn
@nan
2006年の論文
@ja
2006年学术文章
@wuu
2006年学术文章
@zh
2006年学术文章
@zh-cn
2006年学术文章
@zh-hans
2006年学术文章
@zh-my
2006年学术文章
@zh-sg
2006年學術文章
@yue
2006年學術文章
@zh-hant
name
Quasiclassical trajectory stud ...... itio potential energy surface.
@en
Quasiclassical trajectory stud ...... itio potential energy surface.
@nl
type
label
Quasiclassical trajectory stud ...... itio potential energy surface.
@en
Quasiclassical trajectory stud ...... itio potential energy surface.
@nl
prefLabel
Quasiclassical trajectory stud ...... itio potential energy surface.
@en
Quasiclassical trajectory stud ...... itio potential energy surface.
@nl
P2093
P2860
P356
P1476
Quasiclassical trajectory stud ...... itio potential energy surface.
@en
P2093
Joel M Bowman
Xiubin Zhang
P2860
P304
P356
10.1063/1.2238871
P407
P577
2006-10-01T00:00:00Z