Hydrogen atom abstraction from aldehydes: OH+H/sub 2/CO and O+H/sub 2/CO

摘要: The essential features of the potential energy surfaces governing hydrogen abstraction from formaldehyde by oxygen atom and hydroxyl radical have been characterized with ab initio multiconfiguration Hartree--Fock (MCHF) configuration interaction (CI) wave functions. results are consistent a very small activation for OH+H/sub 2/CO reaction, an few kcal/mol O+H/sub reaction. In transition state structure both systems attacking is nearly collinear attacked CH bond.