Ab initio investigation on the reaction path and rate for the gas-phase reaction of HO + H2O <--> H2O + OH.

This article describes an ab initio investigation on the potential surfaces for one of the simplest hydrogen atom abstraction reactions, that is, HO + H2O <--> H2O + OH. In accord with the findings in the previously reported theoretical investigations, two types of the hydrogen-bonding complexes [HOH--OH] and [H2O--HO] were located on the potential energy surface. The water molecule acts as a hydrogen donor in the [HOH--OH] complex, while the OH radical acts as a hydrogen donor in the [H2O--HO] complex.

Ab initio study on the structures of fluorinated formates and hydrogen abstraction reaction with OH radical.

The conformational potential energy surfaces for mono- and difluoromethyl formate have been determined by using a modified G2(MP2) level of calculations. The structures and vibrational frequencies for the conformers of mono- and difluoromethyl formate have been reported. The hydrogen abstraction reaction channels between these two formates and OH radicals have been studied at the same level of theory.