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注意:仅列出部分参考文献,下载原文获取全部文献信息。Multiconfiguration time-dependent Hartree approach to study the OH+H2 reaction
Sayak Bhattacharya et al.
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Comparison of Quantum Dynamics and Quantum Transition State Theory Estimates of the H + CH4 Reaction Rate
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CH Stretching Excitation in the Early Barrier F + CHD3 Reaction Inhibits CH Bond Cleavage
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A multilayer multiconfigurational time-dependent Hartree approach for quantum dynamics on general potential energy surfaces
Uwe Manthe
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Tracking the energy flow along the reaction path
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A transition state wave packet study of the H+CH4 reaction
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Quantum dynamics of the CH3 fragment:: A curvilinear coordinate system and kinetic energy operators
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Using n-mode potentials for reactive scattering:: Application to the 6D H2+Pt(111) problem
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Accurate quantum calculations of the reaction rates for H/D+ CH4
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Seven-dimensional quantum dynamics study of the O(3P)+CH4 reaction
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Thermal rate constants for polyatomic reactions: First principles quantum theory
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Mode- and bond-selective reaction of Cl(2P3/2) with CH3D:: C-H stretch overtone excitation near 6000 cm-1
Robert J. Holiday et al.
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Accurate potential energy surface and quantum reaction rate calculations for the H+CH4→H2+CH3 reaction
T Wu et al.
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The state-to-state-to-state model for direct chemical reactions:: Application to D+H2→HD+H
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H+CD4 abstraction reaction dynamics:: Product energy partitioning
WF Hu et al.
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An ab initio potential surface describing abstraction and exchange for H+CH4 -: art. no. 021104
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Calculating initial-state-selected reaction probabilities from thermal flux eigenstates:: A transition-state-based approach -: art. no. 204114
F Huarte-Larrañaga et al.
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Off-normal incidence dissociative sticking of H2 on Cu(100) studied using six-dimensional quantum calculations -: art. no. 124706
R van Harrevelt et al.
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Reactive resonance in a polyatomic reaction
W Shiu et al.
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Path integral calculation of thermal rate constants within the quantum instanton approximation:: Application to the H+CH4→H2+CH3 hydrogen abstraction reaction in full Cartesian space
Y Zhao et al.
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Ab initio rate constants from hyperspherical quantum scattering:: Application to H+CH4→H2+CH3
B Kerkeni et al.
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Multiconfigurational time-dependent Hartree calculations for dissociative adsorption of H2 on Cu(100)
R van Harrevelt et al.
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First-principles theory for the H+CH4→H2+CH3 reaction
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Multilayer formulation of the multiconfiguration time-dependent Hartree theory
HB Wang et al.
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A potential energy surface construction scheme for accurate reaction rate calculations:: General approach and a test for the H+CH4→H2+CH3 reaction
T Wu et al.
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State-specific correlation of coincident product pairs in the F+CD4 reaction
JJ Lin et al.
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Quantum dynamics study of the isotopic effect on capture reactions:: HD, D2+CH3
DY Wang
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A seven-dimensional quantum study of the H+CH4 reaction
MH Yang et al.
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A time-dependent quantum dynamics study of the H2+CH3→H+CH4 reaction
DY Wang
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Rate constants for the CH4+H→ CH3+H2 reaction calculated with a generalized reduced-dimensionality method
J Palma et al.
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Accurate quantum dynamics of a combustion reaction:: Thermal rate constants of O(3P)+CH4(X1A1)→OH(X2Π)+CH3(X2A2)
F Huarte-Larrañaga et al.
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Generalized semirigid vibrating rotor target model for atom-poly reaction:: Inclusion of umbrella mode for H+CH4 reaction
ML Wang et al.
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Channel-specific angular distributions of HCl and CH3 products from the reaction of atomic chlorine with stretch-excited methane
ZH Kim et al.
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New analytical potential energy surface for the CH4+H hydrogen abstraction reaction:: Thermal rate constants and kinetic isotope effects
J Espinosa-García
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Stereodynamics and rovibrational effect for H+CH4(v,j,K,n)→H2+CH3 reaction
ML Wang et al.
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Vibrational excitation in the transition state:: The CH4+H→CH3+H2 reaction rate constant in an extended temperature interval
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Parametrized direct dynamics study of rate constants of H with CH4 from 250 to 2400 K
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Test of variational transition state theory with multidimensional tunneling contributions against an accurate full-dimensional rate constant calculation for a six-atom system
JZ Pu et al.
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A reduced dimensionality, six-degree-of-freedom, quantum calculation of the H+CH4→H2+CH3 reaction
DY Wang et al.
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The importance of an accurate CH4 vibrational partition function in full dimensionality calculations of the H+CH4→H2+CH3 reaction
JM Bowman et al.
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Quantum dynamics of the CH4+H→ CH3+H2 reaction:: Full-dimensional and reduced dimensionality rate constant calculations
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Application of semirigid vibrating rotor target model to the reaction of O(3P)+CH4 → CH3+OH
ML Wang et al.
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Quantum dynamics of the reaction of hydrogen atom with methane
HG Yu
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Rotational effects in the H2+OH→H+H2O reaction rate:: Full-dimensional close-coupling results
U Manthe et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
Full dimensional quantum calculations of the CH4+H→CH3+H2 reaction rate
F Huarte-Larrañaga et al.
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Application of semirigid vibrating rotor target model to reaction of H+CH4→CH3+H2
ML Wang et al.
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A quantum model Hamiltonian to treat reactions of the type X+YCZ3→XY+CZ3:: Application to O(3P)+CH4→OH+CH3
J Palma et al.
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The effect of the symmetric and asymmetric stretching vibrations of CH4 on the O(P-3)+CH4 -> OH+CH3 reaction
J Palma et al.
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Quantum dynamics of the O(P-3)+CH4 -> OH+CH3 reaction: An application of the rotating bond umbrella model and spectral transform subspace iteration
HG Yu et al.
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Combined iterative diagonalization and statistical sampling in accurate reaction rate calculations: Rotational effects in O+HCl -> OH+Cl
F Matzkies et al.
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