Abstract
The details of reaction mechanism of imidogen (NH) and hydroxyl radicals are explored at the UMP2(FC)/cc–pVDZ and PMP4(FC,SDTQ)/cc–pVQZ//UMP2 + ZPE levels, theoretically. The initial association between NH and OH radicals leads to the formation of the intermediates, NH…OH, HN…HO, cis HNOH, and trans HNOH, through the barrierless and exothermic processes. By starting from the initial intermediates, all possible paths for the formation of H + HNO, H2 + NO, H2O + 4N, H2N + 3O, and H + 3HON products are investigated on potential energy surface. The results reveal that H2O + 4N is the main product involved in the mechanism of hydrogen atom abstraction of NH by OH radical through the intermediate NH…OH.
Published Version
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