Theoretical Studies of the Insertion Reactions of Atomic Carbon and Silicon into Methane and Silane.

摘要

The mechanisms for the insertions of atomic (1D and 3P) carbon and silicon into the C-H and Si-H bonds of methane and silane are investigated by ab initio SCF methods, many body perturbation theory, and a localized molecular orbital (LMO) analysis. The LMO analysis shows that the insertion of 1D atoms into CH4 and SiH4 may be classified into two types: cationic hydrogen transfer and anionic hydrogen transfer. For the triplet atoms the LMO analysis suggests two different insertion reaction mechanisms: the near abstraction and the pull-push mechanisms. Keywords: Atom atom interactions; Atomic reactions; Molecule molecule interactions. (KT)