Hydroge4n micration in polyaromatic growht

摘要

New reaction pathways for polyaromatic growth in combustion environemtns are explored theoretically.The analysis is based on semiempiricla quantum calcuations of potental energy barriers and vibrational frequencies,followed by standard tansition state theory evlaautio of reaction ratew.HTe reaction ystms consiedered include fromation of five-and six member aromatic rings.Their interconvension,and migration of cyclopenta rings along igzag edges of arommatic surfaces.