The present paper covers the reactions of M￣+ +CH_4→M￣+CH_2+H_2(M=Sc,Y,La)investigated theoretically using ab initio MO methods and reaction channels onthe singlet potential energy surfaces (PESs) examined and disc...The present paper covers the reactions of M￣+ +CH_4→M￣+CH_2+H_2(M=Sc,Y,La)investigated theoretically using ab initio MO methods and reaction channels onthe singlet potential energy surfaces (PESs) examined and discusses the reactionmechanism. The results indicate that the formation of M￣+CH_2 is primarily via a sin-glet H M￣+ CH_3 intermediate,followed by a four-center elimination of H_2,all ofthese reactions have negative activation energies and the trend of reactivity is La￣+>Sc￣+>Y￣+.展开更多
文摘The present paper covers the reactions of M￣+ +CH_4→M￣+CH_2+H_2(M=Sc,Y,La)investigated theoretically using ab initio MO methods and reaction channels onthe singlet potential energy surfaces (PESs) examined and discusses the reactionmechanism. The results indicate that the formation of M￣+CH_2 is primarily via a sin-glet H M￣+ CH_3 intermediate,followed by a four-center elimination of H_2,all ofthese reactions have negative activation energies and the trend of reactivity is La￣+>Sc￣+>Y￣+.
