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DFT/6-311+g** level calculations are performed to study the electron transfer bond-breaking reaction of CH3-X. The calculated values are in good agreement with the experimental results or the empirical model. Through analyzing the change of the energy and the charge density along the reaction path, the bond-breaking in ET reaction for CH3X is investigated.
DFT / 6-311 + g ** level calculations are performed to study the electron transfer bond-breaking reaction of CH3-X. The calculated values are in good agreement with the experimental results or the empirical model. and the charge density along the reaction path, the bond-breaking in ET reaction for CH3X is investigated.