A quantum chemical study on the formation of phosphorus mononitride

The chemical mechanism of the 1PN formation was successfully studied by using the CCSD(T)/6-311++G(3df,3pd) level of theory. The 1NH3 + 3PH and 4P + NH3 reaction paths are not energetically favorable to form the 1PN molecule. However, the 3NH + 3PH, 4N + 3PH3, 4N + 3PH, 4P + 3NH, and 4P + 2NH2 reaction paths to form the 1PN molecule are only energetically favorable by taking place through specific transition states to form the 1PN molecule. The NH3 + 3PH, 4N + 1PH3, NH3 + 4P, and 4N + 2PH2 reactions are spin-forbidden and the probability of hopping for these reactions was estimated to be 0 by the Landau-Zener theory. This is the first detailed study on the chemical mechanism for the 1PN formation.