Reduced dimensionality quantum dynamics of Cl + CH4 --> HCl + CH3 on an ab initio potential.
about
Chemical dynamics of vibrationally excited molecules: Controlling reactions in gases and on surfaces.Potential energy surface fitting by a statistically localized, permutationally invariant, local interpolating moving least squares method for the many-body potential: method and application to N4.Rate constant calculations of the GeH4 + OH/OD → GeH3 + H2O/HOD reactions using an ab initio based full-dimensional potential energy surface.Ab initio based potential energy surface and kinetics study of the OH + NH3 hydrogen abstraction reaction.Reduced dimensionality spin-orbit dynamics of CH3 + HCl ⇌ CH4 + Cl on ab initio surfaces.The hydrogen abstraction reaction H + CH4. I. New analytical potential energy surface based on fitting to ab initio calculations.A reduced dimensionality quantum mechanical study of the H + HCF3 ↔ H2 + CF3 reaction.Kinetic isotope effects and how to describe them.An eight-dimensional quantum dynamics study of the Cl + CH4→ HCl + CH3 reaction.Accurate ab initio potential energy surface, thermochemistry, and dynamics of the Cl(2P, 2P(3/2) + CH4 → HCl + CH3 and H + CH3Cl reactions.Dynamics of the reaction of methane with chlorine atom on an accurate potential energy surface.An efficient route to thermal rate constants in reduced dimensional quantum scattering simulations: applications to the abstraction of hydrogen from alkanes.Chemical reaction surface vibrational frequencies evaluated in curvilinear internal coordinates: Application to H + CH(4) <==> H(2) + CH(3).Constructing Potential Energy Surfaces for Polyatomic Systems: Recent Progress and New ProblemsQuantum 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 methodReactive resonances in the F + CHD3 reaction—a quantum dynamics studyAn 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
Reduced dimensionality quantum dynamics of Cl + CH4 --> HCl + CH3 on an ab initio potential.
description
2007 nî lūn-bûn
@nan
2007年の論文
@ja
2007年学术文章
@wuu
2007年学术文章
@zh
2007年学术文章
@zh-cn
2007年学术文章
@zh-hans
2007年学术文章
@zh-my
2007年学术文章
@zh-sg
2007年學術文章
@yue
2007年學術文章
@zh-hant
name
Reduced dimensionality quantum ...... CH3 on an ab initio potential.
@en
Reduced dimensionality quantum ...... CH3 on an ab initio potential.
@nl
type
label
Reduced dimensionality quantum ...... CH3 on an ab initio potential.
@en
Reduced dimensionality quantum ...... CH3 on an ab initio potential.
@nl
prefLabel
Reduced dimensionality quantum ...... CH3 on an ab initio potential.
@en
Reduced dimensionality quantum ...... CH3 on an ab initio potential.
@nl
P356
P1476
Reduced dimensionality quantum ...... CH3 on an ab initio potential.
@en
P2093
Simon T Banks
P304
P356
10.1039/B615460C
P407
P577
2007-01-08T00:00:00Z