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Ab initio study on the oxidation of NCN by OH: Prediction of the individual and total rate constants
R. S. Zhu, Hue M.T. Nguyen,
Ming-Chang Lin
應用化學系
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引文 斯高帕斯(Scopus)
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Keyphrases
Temperature Range
100%
Ab Initio Study
100%
B3LYP/6-311++G(d,p)
100%
Potential Energy Surface
50%
Low Energy
50%
Barrier-free
50%
Ab Initio Molecular Orbital
50%
Experimental Values
50%
Transition State Theory Calculations
50%
Heat of Reaction
50%
Molecular Transitions
50%
Energy Channels
50%
Modelling Applications
50%
CASPT2
50%
Combustion Modeling
50%
Van Der Waals
50%
Association Process
50%
Chemistry
Rate Constant
100%
formation
100%
DFT-B3LYP Calculation
66%
Potential Energy Surface
33%
Molecular Orbital
33%
Transition State Theory
33%
Heat of Reaction
33%
Engineering
Rate Constant
100%
Temperature Range
66%
Torr
33%
Mols
33%
Potential Energy
33%
Energy Surface
33%
Experimental Value
33%
Combustion Modeling
33%
Molecular Orbital
33%
Material Science
Oxidation Reaction
100%
Surface Energy
100%
Heat of Reaction
100%