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.
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