Accurate ab initio potential energy surface, thermochemistry, and dynamics of the Cl(2P, 2P(3/2) + CH4 → HCl + CH3 and H + CH3Cl reactions.
about
Fitting coupled potential energy surfaces for large systems: method and construction of a 3-state representation for phenol photodissociation in the full 33 internal degrees of freedom using multireference configuration interaction determined data.Perspective: Vibrational-induced steric effects in bimolecular reactions.Dynamics of the O(3P) + CHD3(vCH = 0,1) reactions on an accurate ab initio potential energy surface.Kinetics study of the CN + CH4 hydrogen abstraction reaction based on a new ab initio analytical full-dimensional potential energy surface.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.Accurate ab initio potential energy surface, thermochemistry, and dynamics of the Br(2P, 2P(3∕2)) + CH4 → HBr + CH3 reaction.Communication: covalent nature of X⋯H2O (X = F, Cl, and Br) interactions.Coupled potential energy surface for the F(2P)+CH4→HF+CH3 entrance channel and quantum dynamics of the CH4·F- photodetachment.Dynamics of transient species via anion photodetachment.The influence of translational and vibrational energy on the reaction of Cl with CH3D.Direct mapping of the angle-dependent barrier to reaction for Cl + CHD3 using polarized scattering data.Three-state surface hopping calculations of acetaldehyde photodissociation to CH3 + HCO on ab initio potential surfaces.Chebyshev high-dimensional model representation (Chebyshev-HDMR) potentials: application to reactive scattering of H2 from Pt(111) and Cu(111) surfaces.Recent advances in quantum scattering calculations on polyatomic bimolecular reactions.An eight-dimensional quantum dynamics study of the Cl + CH4→ HCl + CH3 reaction.Rotational mode specificity in the Cl + CHD3 → HCl + CD3 reaction.Correlation functions for fully or partially state-resolved reactive scattering calculations.Experimental and theoretical studies of the O(3P) + C2H4 reaction dynamics: collision energy dependence of branching ratios and extent of intersystem crossing.
P2860
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P2860
Accurate ab initio potential energy surface, thermochemistry, and dynamics of the Cl(2P, 2P(3/2) + CH4 → HCl + CH3 and H + CH3Cl reactions.
description
2012 nî lūn-bûn
@nan
2012年の論文
@ja
2012年学术文章
@wuu
2012年学术文章
@zh
2012年学术文章
@zh-cn
2012年学术文章
@zh-hans
2012年学术文章
@zh-my
2012年学术文章
@zh-sg
2012年學術文章
@yue
2012年學術文章
@zh-hant
name
Accurate ab initio potential e ...... + CH3 and H + CH3Cl reactions.
@en
Accurate ab initio potential e ...... + CH3 and H + CH3Cl reactions.
@nl
type
label
Accurate ab initio potential e ...... + CH3 and H + CH3Cl reactions.
@en
Accurate ab initio potential e ...... + CH3 and H + CH3Cl reactions.
@nl
prefLabel
Accurate ab initio potential e ...... + CH3 and H + CH3Cl reactions.
@en
Accurate ab initio potential e ...... + CH3 and H + CH3Cl reactions.
@nl
P2860
P356
P1476
Accurate ab initio potential e ...... + CH3 and H + CH3Cl reactions.
@en
P2093
Joel M Bowman
P2860
P304
P356
10.1063/1.3679014
P407
P50
P577
2012-01-01T00:00:00Z