An ab initio potential surface describing abstraction and exchange for H+CH4.
about
Depression of reactivity by the collision energy in the single barrier H + CD4 -> HD + CD3 reactionQuasiclassical trajectory study of H+SiH4 reactions in full-dimensionality reveals atomic-level mechanisms.Dynamical barrier and isotope effects in the simplest substitution reaction via Walden inversion mechanism.Communication: A six-dimensional state-to-state quantum dynamics study of the H + CH4 → H2 + CH3 reaction (J = 0).The hydrogen abstraction reaction H + CH4. I. New analytical potential energy surface based on fitting to ab initio calculations.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.Accurate potential energy surfaces for hydrogen abstraction reactions: A benchmark study on the XYG3 doubly hybrid density functional.An ab initio potential energy surface for the formic acid dimer: zero-point energy, selected anharmonic fundamental energies, and ground-state tunneling splitting calculated in relaxed 1-4-mode subspaces.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.An eight-dimensional quantum mechanical Hamiltonian for X + YCZ3 system and its applications to H + CH4 reaction.Quasiclassical trajectory study of the reaction H+CH4(nu3 = 0,1)-->CH3+H2 using a new ab initio potential energy surface.Fast Shepard interpolation on graphics processing units: potential energy surfaces and dynamics for H + CH4 → H2 + CH3.Quantum dynamics of chemical reactions.Full-dimensional and reduced-dimensional calculations of initial state-selected reaction probabilities studying the H + CH4 → H2 + CH3 reaction on a neural network PES.Constructing Potential Energy Surfaces for Polyatomic Systems: Recent Progress and New Problems
P2860
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P2860
An ab initio potential surface describing abstraction and exchange for H+CH4.
description
2006 nî lūn-bûn
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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
An ab initio potential surface describing abstraction and exchange for H+CH4.
@en
An ab initio potential surface describing abstraction and exchange for H+CH4.
@nl
type
label
An ab initio potential surface describing abstraction and exchange for H+CH4.
@en
An ab initio potential surface describing abstraction and exchange for H+CH4.
@nl
prefLabel
An ab initio potential surface describing abstraction and exchange for H+CH4.
@en
An ab initio potential surface describing abstraction and exchange for H+CH4.
@nl
P2860
P356
P1476
An ab initio potential surface describing abstraction and exchange for H+CH4.
@en
P2093
Joel M Bowman
Xiubin Zhang
P2860
P304
P356
10.1063/1.2162532
P407
P577
2006-01-01T00:00:00Z