A theoretica l study on the react ion mechanism of NH۳ with OH radic al.

Amm onia is the t hird most abundant nitro gen species in the terrestrial atmos phere and it plays a critical role in both hom ogeneous a nd heterogeneous atmo spheric reaction. Being the dominant basic gas in the a tmosphere, ammonia p artially neutralizes atmospheric acids in precipitation. Ho wever, possibly as much as ۵۰% of atmospheri c ammonia is oxidized in the gas phase. The most important oxidizin g species in the air i s the hydroxyl radical. It is extrem ely reactive and able to oxidies most of the chemical compounds that found in the troposphere. The hydroxyl rad ical is know n as the detergent of th e atmosphere [۱].The purpose of th is work by means of c omputational methods b ased on qu antum theories to carry out a detail of potential energy surfaces (PES) for the reac tion of NH۳ and OH with the aim of clarifying the reaction mechanism.

کلیدواژه ها:

Hydr oxyl ، Ammonia ، Reaction mechanis ms ، Quantu m chemical method