CH3 and H2 Quantum Chemical Study of Reaction Mechanisms

Rui Li; Xiang Yu Liu

doi:10.4028/www.scientific.net/AMM.142.225

Paper Titles

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Experimental Investigation of Mechanical Behavior of Carbon-Nanotube Reinforced Cement Mortar
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Modified Activated Carbon for Gas Phase Synthesis of Dimethyl Carbonate
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CH₃and H₂ Quantum Chemical Study of Reaction Mechanisms
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A Hybrid Way for Optimizing Magnesium Matrix Composites Preparing Method
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Effects of Different Stocking Densities on Growth, Serum Steroid Hormone Concentrations, Gonadosomatic Index and Sex Reversal in the Rice Field Eel, Monopterus albus (Zuiew)
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Effects of Exogenous Melatonin on Serum Steroid Hormones, GSI, Survival Ratio and Sex Reversal in Rice Field Eel, (Monopterus albus)
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The Stability of Unsaturated Soil Foundation Pit Reinforced with the Cement-Mixed Sheet Pile Wall
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CH₃and H₂ Quantum Chemical Study of Reaction Mechanisms

Abstract:

Using DFT (B3LYP) method, the 6-31G * ,6-311G ** ,6-311 + + G ** and cc-pvtz basis set level, through the CH₃ + H₂ → CH₄ + H reaction of the reactants, transition state and product geometry optimization show that: the base group selection mode on the stationary geometry has little effect; by B3LYP/6-31G * calculated barrier 39.61kJ/mol only difference with the experimental values 39.41kJ/mol 0.20 kJ / mol; analysis along the IRC that the HH bond breaking and CH bond formation is a coordinated manner, and in response there is a guide on ways to respond to the vibration mode, vibration mode, the range to guide reaction is s =- 0.57 ~ 0.60 (amu) 1 / 2 • bohr.