Structure and Energetics of Hydrogen Bonded HOx−HNO₃ Complexes

In this work, we present our results of the study of the HO−HNO 3 complex. This complex is an important intermediate in the three-body reaction of hydroxyl radical and nitric acid. We have found that this intermediate is bound by 6.0 kcal mol -1 . The structure that we calculated is a six-membered ring. We also calculated vibrational and rotational frequencies for this complex. We have also studied a complex between HO 2 and HNO 3 . This complex is stronger than the HO−HNO 3 intermediate with a binding energy of 9.5 kcal mol -1 .