一氧化碳与卡宾加成反应的从头计算方法研究

ab initio STUDY ON THE ADDITION REACTION OF CARBENE WITH CARBON MONXIDE

本文用从头计算方法研究了一氧化碳与卡宾加成反应的机理，得到了反应具有活化能的结论，且反应表现为亲核性．

An ab initio SCF procedure has been used to compute structures, energies and charges of the addition reaction of carbene with carbon moxide. The reaction mechanism is obtained theoretically.