In the present paper the elementary bimolecular reaction between NH3 + OH has been studied by means of high level ab initio calculations. It has been found that the NHO breaking and forming bonds are appreciably away from the linear configuration at the transition state. Reliable theoretical values of the enthalpy barriers for the forward and backward reactions 5.12 and 15.81 kcal/mol, respectively) have been obtained. © 1992.
|Publication status||Published - 1 Sept 1992|