金属碳笼化学反应的理论研究(Ⅰ)──Ti_8C_(12)^++CH_3I→Ti_8C_(12)^+──I+CH_3·的从头算研究

Theoretical Study on the Chemical Reaction of Metcars(Ⅰ)──Ab Initio Study of Ti_8C_(12)^++CH_3I→Ti_8C_(12)^+─I+CH_3·

用量子化学从头计算方法对反应Ti8C12+＋CH3I→Ti8C12+-I＋CH3·进行了理论研究，对Ti8C12+只能与一个卤素原子（1）结合的实验事实给予了合理的理论解释．

The reaction of Ti8C12++CH3I→I+CH3. was studied by usingquantum-chemical ah initio method. A reasonable explaination was given to the experimentalobservations that the dominant reaction channel for Ti,Crs reacting with halogen-containingmolecules is that one halogen atom was abstracted.