진동 들뜬 톨루엔에서의 충돌에 의한 에너지 이동 및 결합 해리

초록

The time evolution of intramolecular energy flow and dissociation of highly CH bonds in toluene has been studied at 300 K by use of classical dynamics procedures. Either methyl CH or ring CH is initially placed in a highly excited state near the dissociation threshold, while all other modes are maintained in the ground state. The ensemble-averaged energy loss by the excited methyl CH bond, which occurs on a subpicosecond time scale, is found to be far more favorable than that of the excited ring CH. Intramolecular flow of the energy deposited in the ground state methyl CH on collosion to the highly excited ring CH is efficient, and the amounts is large enough to cause ring CH bond dissociation in a strong collosion. Energy flow in the reverse direction is found to be inefficient, and there is no evidence of the highly excited methyl CH dissociating when Ar interacts with the ground state ring CH.